CID 6713940

Cyanocobalamin

Structural Information

Molecular Formula
C62H90N13O14P
SMILES
CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O
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/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,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)/b38-23?,50-32?,55-33-/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+/m1/s1
InChIKey
NEZOEVMZBDYNHZ-RDQYIQGDSA-N
Compound name
[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-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
10
Annotation Hits

24358
References

73822
Patents

1271.6467 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1272.6540 349.8
[M+Na]+ 1294.6359 355.3
[M-H]- 1270.6394 350.3
[M+NH4]+ 1289.6805 351.4
[M+K]+ 1310.6099 351.3
[M+H-H2O]+ 1254.6440 328.7
[M+HCOO]- 1316.6449 349.8
[M+CH3COO]- 1330.6606 350.1
[M+Na-2H]- 1292.6214 353.4
[M]+ 1271.6462 369.8
[M]- 1271.6472 369.8
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.