CID 126456459

Chebi:136517

Structural Information

Molecular Formula
C35H38N4O4
SMILES
CC1=C(C(=NC1C=C)/C=C\2/C(=C(/C(=C/C3=C(C(=C(N3)/C=C\4/C(=C(C=N4)C=C)C)C)CCC(=O)O)/N2)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/h8-10,15-18,27,38-39H,1-3,11-14H2,4-7H3,(H,40,41)(H,42,43)/b28-15-,30-16-,33-17-
InChIKey
FHBLBMGHMWBSCJ-HIODFFOQSA-N
Compound name
3-[(2Z,5Z)-5-[[2,4-bis(ethenyl)-3-methyl-2H-pyrrol-5-yl]methylidene]-2-[[3-(2-carboxyethyl)-5-[(Z)-(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
1
Annotation Hits

0
References

0
Patents

578.2893 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.29658 248.8
[M+Na]+ 601.27852 257.4
[M+NH4]+ 596.32312 247.9
[M+K]+ 617.25246 259.6
[M-H]- 577.28202 248.5
[M+Na-2H]- 599.26397 247.6
[M]+ 578.28875 249.2
[M]- 578.28985 249.2
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.