CID 6474108

3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(z)-(4-methyl-5-oxo-3-vinyl-pyrrol-2-ylidene)methyl]-3h-pyrrol-2-yl]methyl]-4-methyl-5-[(z)-(3-methyl-5-oxo-4-vinyl-pyrrol-2-ylidene)methyl]-3h-pyrrol-3-yl]propanoic acid

Structural Information

Molecular Formula
C33H36N4O6
SMILES
CC1=C(N=C(C1CCC(=O)O)CC2=NC(=C(C2CCC(=O)O)C)/C=C\3/C(=C(C(=O)N3)C)C=C)/C=C\4/C(=C(C(=O)N4)C=C)C
InChI
InChI=1S/C33H36N4O6/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/h7-8,13-14,22-23H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-
InChIKey
KRAPUBRHQOHVHM-IFADSCNNSA-N
Compound name
3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3H-pyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

584.2635 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.270776 241.9
[M+Na]+ 607.252718 247.2
[M-H]- 583.256224 248.1
[M+NH4]+ 602.297323 245.2
[M+K]+ 623.226658 239.2
[M+H-H2O]+ 567.260760 236.3
[M+HCOO]- 629.261701 252.0
[M+CH3COO]- 643.277351 255.1
[M+Na-2H]- 605.238166 222.7
[M]+ 584.26295142 244.2
[M]- 584.26404858 244.2
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

No patent data available for this compound.