CID 6540422

Hydrogenobyrinate a,c-diamide

Structural Information

Molecular Formula
C45H62N6O12
SMILES
C/C/1=C/2\[C@@]([C@@H](C(=CC3=NC(=C(C4=N[C@H]([C@@H]([C@@]4(C)CCC(=O)O)CC(=O)O)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)O)(C)CC(=O)N)C)C)[C@H](C3(C)C)CCC(=O)O)N2)CCC(=O)O)(C)CC(=O)N
InChI
InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18?,36-21?,39-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1
InChIKey
ZGGWTIPDUOTHRA-FVLIVPSMSA-N
Compound name
3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxyethyl)-18-(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

878.44257 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.44985 279.4
[M+Na]+ 901.43179 284.9
[M-H]- 877.43529 279.1
[M+NH4]+ 896.47639 280.8
[M+K]+ 917.40573 274.2
[M+H-H2O]+ 861.43983 258.1
[M+HCOO]- 923.44077 281.3
[M+CH3COO]- 937.45642 283.9
[M+Na-2H]- 899.41724 280.9
[M]+ 878.44202 296.5
[M]- 878.44312 296.5
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.