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]+ 585.27078 241.9
[M+Na]+ 607.25272 247.2
[M-H]- 583.25622 248.1
[M+NH4]+ 602.29732 245.2
[M+K]+ 623.22666 239.2
[M+H-H2O]+ 567.26076 236.3
[M+HCOO]- 629.26170 252.0
[M+CH3COO]- 643.27735 255.1
[M+Na-2H]- 605.23817 222.7
[M]+ 584.26295 244.2
[M]- 584.26405 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

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No patent data available for this compound.