CID 5281957

15,16-dihydrobiliverdin dianion

Structural Information

Molecular Formula
C33H36N4O6
SMILES
CC1=C(C(=O)N[C@@H]1CC2=C(C(=C(N2)/C=C\3/C(=C(/C(=C/C4=NC(=O)C(=C4C=C)C)/N3)C)CCC(=O)O)CCC(=O)O)C)C=C
InChI
InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,34-35H,1-2,9-13H2,3-6H3,(H,36,43)(H,38,39)(H,40,41)/b25-14-,29-15-/t26-/m1/s1
InChIKey
CGSPNIOREWHDGG-VDBYBEJGSA-N
Compound name
3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

0
Patents

584.2635 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.27078 241.5
[M+Na]+ 607.25272 248.0
[M-H]- 583.25622 247.4
[M+NH4]+ 602.29732 244.3
[M+K]+ 623.22666 239.3
[M+H-H2O]+ 567.26076 235.8
[M+HCOO]- 629.26170 252.8
[M+CH3COO]- 643.27735 252.7
[M+Na-2H]- 605.23817 223.4
[M]+ 584.26295 244.7
[M]- 584.26405 244.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.