CID 5315455

3-[(2e,5e)-2-[[3-(2-carboxyethyl)-5-[(e)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1h-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid

Structural Information

Molecular Formula
C33H34N4O6
SMILES
CC\1=C(/C(=C\C2=C(C(=C(N2)/C=C/3\C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C/C4=NC(=O)C(=C4C)C=C)CCC(=O)O
InChI
InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/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+,28-15+
InChIKey
RCNSAJSGRJSBKK-DSGIURRASA-N
Compound name
3-[(2E,5E)-2-[[3-(2-carboxyethyl)-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

910
References

14870
Patents

582.24786 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.255136 241.3
[M+Na]+ 605.237078 248.1
[M-H]- 581.240584 247.3
[M+NH4]+ 600.281683 244.2
[M+K]+ 621.211018 238.8
[M+H-H2O]+ 565.245120 235.7
[M+HCOO]- 627.246061 252.8
[M+CH3COO]- 641.261711 251.7
[M+Na-2H]- 603.222526 223.2
[M]+ 582.24731142 243.8
[M]- 582.24840858 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

literature stripe

Patent stripe

patents stripe