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 244.4
[M+Na]+ 601.27852 251.7
[M-H]- 577.28202 251.3
[M+NH4]+ 596.32312 248.4
[M+K]+ 617.25246 241.2
[M+H-H2O]+ 561.28656 237.7
[M+HCOO]- 623.28750 257.8
[M+CH3COO]- 637.30315 252.9
[M+Na-2H]- 599.26397 226.3
[M]+ 578.28875 248.2
[M]- 578.28985 248.2
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.