CID 14654785

Cobalt-factor iii

Structural Information

Molecular Formula
C43H48N4O16
SMILES
CC1=C2[C@@]([C@@H](C(=N2)C=C3[C@@]([C@@H](C(=N3)C=C4C(=C(C(=CC5=C(C(=C1N5)CC(=O)O)CCC(=O)O)N4)CCC(=O)O)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O
InChI
InChI=1S/C43H48N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h14-16,24-25,44,46H,4-13,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/t24-,25-,42+,43+/m1/s1
InChIKey
KOYQCMAYDSJPPS-UDSIIQSUSA-N
Compound name
3-[(2S,3S,7S,8S)-7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-3,8,10-trimethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

876.3065 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.31378 269.9
[M+Na]+ 899.29572 275.7
[M-H]- 875.29922 270.7
[M+NH4]+ 894.34032 271.7
[M+K]+ 915.26966 266.7
[M+H-H2O]+ 859.30376 247.4
[M+HCOO]- 921.30470 272.4
[M+CH3COO]- 935.32035 275.2
[M+Na-2H]- 897.28117 265.6
[M]+ 876.30595 289.0
[M]- 876.30705 289.0
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.