CID 135956780

Red chlorophyll catabolite(2-)

Structural Information

Molecular Formula
C35H38N4O7
SMILES
CCC1=C(NC(=C1C)C=O)CC2=C(C3=C(N2)C(=C(C3=O)C(=O)OC)C4=N/C(=C\C5=C(C(=C(N5)O)C=C)C)/[C@H]([C@@H]4CCC(=O)O)C)C
InChI
InChI=1S/C35H38N4O7/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/h9,12,14,17,21,36,38-39,44H,2,8,10-11,13H2,1,3-7H3,(H,41,42)/b22-12-/t17-,21-/m0/s1
InChIKey
XQBVWOLFCFRHJB-JBJATVMBSA-N
Compound name
3-[(3S,4S,5Z)-5-[(4-ethenyl-5-hydroxy-3-methyl-1H-pyrrol-2-yl)methylidene]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

626.27405 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.28133 255.2
[M+Na]+ 649.26327 261.8
[M+NH4]+ 644.30787 254.0
[M+K]+ 665.23721 268.9
[M-H]- 625.26677 254.6
[M+Na-2H]- 647.24872 251.3
[M]+ 626.27350 255.2
[M]- 626.27460 255.2
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.