[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[2,13,18-tris(2-amino-2-oxoethyl)-8,12,17-tris(3-amino-3-oxopropyl)-2,5,7,7,13,15,18,19-octamethyl-1,3,8,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate (C62H90N13O14P)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4C5=NC(C4(C)CC(=O)N)C6(C(C(C(=N6)C(=C7C(C(C(=CC8=NC(=C5C)C(C8CCC(=O)N)(C)C)N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)O

InChI

InChI=1S/C62H90N13O14P/c1-29-20-40-41(21-30(29)2)75(28-70-40)56-52(84)53(42(27-76)87-56)89-90(85,86)88-31(3)26-69-49(83)19-15-36-50-32(4)54-58(6,7)34(12-16-43(63)77)38(71-54)22-39-35(13-17-44(64)78)59(8,23-46(66)80)55(72-39)33(5)51-37(14-18-45(65)79)61(10,25-48(68)82)62(11,74-51)57(73-50)60(36,9)24-47(67)81/h20-22,28,31,34-37,42,52-53,56-57,72,76,84H,12-19,23-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)

InChIKey

LQHRPISEXCWNOP-UHFFFAOYSA-N

Compound name

[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[2,13,18-tris(2-amino-2-oxoethyl)-8,12,17-tris(3-amino-3-oxopropyl)-2,5,7,7,13,15,18,19-octamethyl-1,3,8,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1272.653976	349.8
[M+Na]+	1294.635918	355.3
[M-H]-	1270.639424	350.3
[M+NH4]+	1289.680523	351.4
[M+K]+	1310.609858	351.3
[M+H-H2O]+	1254.643960	328.7
[M+HCOO]-	1316.644901	349.8
[M+CH3COO]-	1330.660551	350.1
[M+Na-2H]-	1292.621366	353.4
[M]+	1271.64615142	369.8
[M]-	1271.64724858	369.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1272.653976

349.8

[M+Na]+

1294.635918

355.3

[M-H]-

1270.639424

350.3

[M+NH4]+

1289.680523

351.4

[M+K]+

1310.609858

351.3

[M+H-H2O]+

1254.643960

328.7

[M+HCOO]-

1316.644901

349.8

[M+CH3COO]-

1330.660551

350.1

[M+Na-2H]-

1292.621366

353.4

[M]+

1271.64615142

369.8

[M]-

1271.64724858

369.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[2,13,18-tris(2-amino-2-oxoethyl)-8,12,17-tris(3-amino-3-oxopropyl)-2,5,7,7,13,15,18,19-octamethyl-1,3,8,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe