CID 146678994

Ns00125038

Structural Information

Molecular Formula
C62H90N13O14P
SMILES
CC1C2=NC(=CC3=NC(=C(C4=NC(C5C(C(C1=N5)(C)CCC(=O)NCC(C)OP(=O)(O)OC6C(OC(C6O)N7C=NC8=C7C=C(C(=C8)C)C)CO)CC(=O)N)(C(C4CCC(=O)N)(C)CC(=O)N)C)C)C(C3CCC(=O)N)(C)CC(=O)N)C(C2CCC(=O)N)(C)C
InChI
InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31-32,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(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
RLMVQVHALANSDS-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)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,5,7,12,17-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1271.6467 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1272.653976 347.9
[M+Na]+ 1294.635918 353.6
[M-H]- 1270.639424 348.6
[M+NH4]+ 1289.680523 349.7
[M+K]+ 1310.609858 349.1
[M+H-H2O]+ 1254.643960 327.0
[M+HCOO]- 1316.644901 348.1
[M+CH3COO]- 1330.660551 348.5
[M+Na-2H]- 1292.621366 351.7
[M]+ 1271.64615142 368.5
[M]- 1271.64724858 368.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.