CID 5281940

Cobalt-precorrin-6b(7-)

Structural Information

Molecular Formula
C44H56N4O16
SMILES
C[C@@]12CC3=C([C@](C(=N3)/C=C\4/[C@H]([C@]([C@@](N4)([C@H]5[C@@H]([C@@](C(=N5)CC(=N1)C(=C2CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O
InChI
InChI=1S/C44H56N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,25,39,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b27-17-/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1
InChIKey
KIAIWUYRVXWYAI-VFRONJJUSA-N
Compound name
3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,15,18,19,21-hexahydrocorrin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

896.36914 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.37642 280.4
[M+Na]+ 919.35836 284.5
[M+NH4]+ 914.40296 283.5
[M+K]+ 935.33230 283.9
[M-H]- 895.36186 279.0
[M+Na-2H]- 917.34381 282.6
[M]+ 896.36859 282.2
[M]- 896.36969 282.2
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.