CID 42626476

Cobalt-precorrin-5b(8-)

Structural Information

Molecular Formula
C43H52N4O16
SMILES
C[C@@]12CC3=C([C@](C(=N3)/C=C\4/[C@H]([C@](/C(=C/5\[C@@H]([C@@](C(=CC(=N1)C(=C2CC(=O)O)CCC(=O)O)N5)(C)CCC(=O)O)CC(=O)O)/N4)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O
InChI
InChI=1S/C43H52N4O16/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38/h15-16,21,24,45-46H,5-14,17-19H2,1-4H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b26-16-,28-15?,39-38-/t21-,24+,40-,41+,42+,43+/m1/s1
InChIKey
PKGJETYDDXEXCD-TZTZQNBHSA-N
Compound name
3-[(1Z,2S,3S,4Z,7S,11S,17R,18R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-10,18,21,24-tetrahydro-3H-corrin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

880.3378 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.34508 267.5
[M+Na]+ 903.32702 271.5
[M-H]- 879.33052 267.2
[M+NH4]+ 898.37162 268.2
[M+K]+ 919.30096 262.0
[M+H-H2O]+ 863.33506 245.5
[M+HCOO]- 925.33600 269.0
[M+CH3COO]- 939.35165 271.9
[M+Na-2H]- 901.31247 264.2
[M]+ 880.33725 280.5
[M]- 880.33835 280.5
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.