CID 70679019

Cob(ii)yrinate c monoamide(5-)

Structural Information

Molecular Formula
C45H61N5O13
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)O)C)C)[C@H](C3(C)C)CCC(=O)O)N2)CCC(=O)O)(C)CC(=O)N
InChI
InChI=1S/C45H61N5O13/c1-21-36-24(10-13-31(54)55)41(3,4)28(48-36)18-27-23(9-12-30(52)53)43(6,19-29(46)51)39(47-27)22(2)37-25(11-14-32(56)57)44(7,20-35(62)63)45(8,50-37)40-26(17-34(60)61)42(5,38(21)49-40)16-15-33(58)59/h18,23-26,40,47H,9-17,19-20H2,1-8H3,(H2,46,51)(H,52,53)(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
VPPUOILQNUQFOB-FVLIVPSMSA-N
Compound name
3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R,19R)-7-(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxyethyl)-2,18-bis(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
1
Annotation Hits

0
References

0
Patents

879.4266 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.43388 275.0
[M+Na]+ 902.41582 280.6
[M-H]- 878.41932 274.9
[M+NH4]+ 897.46042 276.3
[M+K]+ 918.38976 268.9
[M+H-H2O]+ 862.42386 254.0
[M+HCOO]- 924.42480 277.0
[M+CH3COO]- 938.44045 279.7
[M+Na-2H]- 900.40127 274.8
[M]+ 879.42605 290.1
[M]- 879.42715 290.1
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.