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 250.6
[M+Na]+ 651.27892 255.9
[M-H]- 627.28242 259.2
[M+NH4]+ 646.32352 255.2
[M+K]+ 667.25286 250.2
[M+H-H2O]+ 611.28696 247.8
[M+HCOO]- 673.28790 260.3
[M+CH3COO]- 687.30355 263.6
[M+Na-2H]- 649.26437 230.2
[M]+ 628.28915 256.2
[M]- 628.29025 256.2
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.