CID 15330925

Capsicum annuum fluorescent chlorophyll catabolite

Structural Information

Molecular Formula
C35H40N4O7
SMILES
CCC1=C(NC(=C1C)C=O)CC2=C(C3=C(N2)/C(=C\4/C(C(C(=N4)CC5C(=C(C(=O)N5)C=C)C)C)CCC(=O)O)/C(C3=O)C(=O)OC)C
InChI
InChI=1S/C35H40N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,14,17,21,23,30,36,38H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/b31-29-
InChIKey
ULSSSZOYSMVFIJ-YCNYHXFESA-N
Compound name
3-[(2Z)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

187
Patents

628.2897 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.29698 254.2
[M+Na]+ 651.27892 259.6
[M+NH4]+ 646.32352 253.0
[M+K]+ 667.25286 266.9
[M-H]- 627.28242 253.3
[M+Na-2H]- 649.26437 249.3
[M]+ 628.28915 253.9
[M]- 628.29025 253.9
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.