CID 44176378

5-hydroxybenzimidazolylcob(i)amide

Structural Information

Molecular Formula
C60H86N13O15P
SMILES
C/C/1=C/2\[C@@]([C@@H](C(=CC3=NC(=C(C4=N[C@H]([C@@H]([C@@]4(C)CCC(=O)NC[C@@H](C)OP(=O)(O)O[C@@H]5[C@H](O[C@@H]([C@@H]5O)N6C=NC7=C6C=CC(=C7)O)CO)CC(=O)N)[C@]8([C@@]([C@@H](C1=N8)CCC(=O)N)(C)CC(=O)N)C)C)[C@H](C3(C)C)CCC(=O)N)N2)CCC(=O)N)(C)CC(=O)N
InChI
InChI=1S/C60H86N13O15P/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54/h10,14,20,22,27-28,32-35,39,50-51,54-55,69,74-75,83H,11-13,15-19,21,23-26H2,1-9H3,(H2,61,76)(H2,62,77)(H2,63,78)(H2,64,79)(H2,65,80)(H2,66,81)(H,67,82)(H,84,85)/b36-22?,48-29?,53-30-/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+/m1/s1
InChIKey
BZMQKLQRMRPLDX-KWRFGNJKSA-N
Compound name
[(2R,3S,4R,5S)-4-hydroxy-5-(5-hydroxybenzimidazol-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-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-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1259.6104 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1260.6177 346.2
[M+Na]+ 1282.5996 351.0
[M-H]- 1258.6031 346.3
[M+NH4]+ 1277.6442 347.4
[M+K]+ 1298.5736 348.0
[M+H-H2O]+ 1242.6077 324.7
[M+HCOO]- 1304.6086 345.8
[M+CH3COO]- 1318.6243 346.2
[M+Na-2H]- 1280.5851 349.1
[M]+ 1259.6099 364.2
[M]- 1259.6109 364.2
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.