CID 126961077

8,12-bis(2-carboxyethyl)-19-formyl-2,7,13,17-tetramethyl-3,18-divinylbiladiene-ab-1,15(21h)-dione

Structural Information

Molecular Formula
C34H34N4O7
SMILES
CC1=C(C(N=C1C(=O)C2=C(C(=C(N2)C=O)C=C)C)/C=C/3\C(=C(/C(=C\C4=NC(=O)C(=C4C=C)C)/N3)C)CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C34H34N4O7/c1-7-20-17(4)31(37-28(20)15-39)33(44)32-18(5)23(10-12-30(42)43)27(36-32)14-26-22(9-11-29(40)41)16(3)24(35-26)13-25-21(8-2)19(6)34(45)38-25/h7-8,13-15,27,35,37H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/b24-13+,26-14+
InChIKey
RWGFKGVGWDILAR-GRMGBYEUSA-N
Compound name
3-[2-[(E)-[(5E)-3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-2H-pyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

610.24274 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.25002 243.7
[M+Na]+ 633.23196 250.5
[M-H]- 609.23546 251.4
[M+NH4]+ 628.27656 245.9
[M+K]+ 649.20590 243.2
[M+H-H2O]+ 593.24000 238.0
[M+HCOO]- 655.24094 256.9
[M+CH3COO]- 669.25659 259.1
[M+Na-2H]- 631.21741 226.1
[M]+ 610.24219 250.3
[M]- 610.24329 250.3
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.