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 245.0
[M+Na]+ 601.27852 251.7
[M-H]- 577.28202 250.7
[M+NH4]+ 596.32312 248.3
[M+K]+ 617.25246 240.7
[M+H-H2O]+ 561.28656 238.5
[M+HCOO]- 623.28750 256.9
[M+CH3COO]- 637.30315 251.2
[M+Na-2H]- 599.26397 226.5
[M]+ 578.28875 247.1
[M]- 578.28985 247.1
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.