CID 126961011

(4z,10z,14e)-8,12-bis(2-carboxyethyl)-3,7,13,18-tetramethyl-1,2,17-trivinyl-23,24-dihydrobilin

Structural Information

Molecular Formula
C35H38N4O4
SMILES
CC\1=C(C=N/C1=C/C2=C(C(=C(N2)/C=C/3\C(=C(/C(=C\C4=C(C(=C(N4)C=C)C)C=C)/N3)C)CCC(=O)O)CCC(=O)O)C)C=C
InChI
InChI=1S/C35H38N4O4/c1-8-23-18-36-28(19(23)4)15-29-21(6)25(11-13-34(40)41)32(38-29)17-33-26(12-14-35(42)43)22(7)30(39-33)16-31-24(9-2)20(5)27(10-3)37-31/h8-10,15-18,37-39H,1-3,11-14H2,4-7H3,(H,40,41)(H,42,43)/b28-15+,30-16+,33-17+
InChIKey
JWGZJNVOHQRZNY-LGHSRYJLSA-N
Compound name
3-[(2E,5E)-5-[[3,5-bis(ethenyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methylpyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

578.2893 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.29658 249.4
[M+Na]+ 601.27852 257.4
[M+NH4]+ 596.32312 248.2
[M+K]+ 617.25246 260.0
[M-H]- 577.28202 248.7
[M+Na-2H]- 599.26397 247.7
[M]+ 578.28875 249.6
[M]- 578.28985 249.6
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.