CID 126961109

Biliverdin beta

Structural Information

Molecular Formula
C33H34N4O6
SMILES
CC1=C(/C(=C\C2=C(C(=C(N2)/C=C/3\C(=C(/C(=C\C4=NC(=O)C(=C4C)C=C)/N3)C=C)C)C)CCC(=O)O)/NC1=O)CCC(=O)O
InChI
InChI=1S/C33H34N4O6/c1-7-20-16(3)24(34-27(20)14-26-17(4)21(8-2)33(43)36-26)13-25-18(5)22(9-11-30(38)39)28(35-25)15-29-23(10-12-31(40)41)19(6)32(42)37-29/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13+,27-14+,29-15+
InChIKey
AMRDBDFMTUKUFG-NZLRLAKDSA-N
Compound name
3-[(2E)-2-[[3-(2-carboxyethyl)-5-[(E)-[(5E)-4-ethenyl-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-3-methylpyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

582.24786 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.25514 241.3
[M+Na]+ 605.23708 248.1
[M-H]- 581.24058 247.3
[M+NH4]+ 600.28168 244.2
[M+K]+ 621.21102 238.8
[M+H-H2O]+ 565.24512 235.7
[M+HCOO]- 627.24606 252.8
[M+CH3COO]- 641.26171 251.7
[M+Na-2H]- 603.22253 223.2
[M]+ 582.24731 243.8
[M]- 582.24841 243.8
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.