CID 54740348

Primary fluorescent chlorophyll catabolite(2-)

Structural Information

Molecular Formula
C35H40N4O7
SMILES
CCC1=C(NC(=C1C)C=O)CC2=C(C3=C(N2)/C(=C\4/[C@H]([C@@H](C(=N4)CC5C(=C(C(=O)N5)C=C)C)C)CCC(=O)O)/C(=C3O)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/h9,14,17,21,23,36,38,43H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/b31-29-/t17-,21-,23?/m0/s1
InChIKey
DNXSLNKKIZWDMR-LRYVNUGJSA-N
Compound name
3-[(2Z,3S,4S)-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]-4-hydroxy-5-methoxycarbonyl-3-methyl-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

628.2897 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.29698 255.3
[M+Na]+ 651.27892 261.0
[M+NH4]+ 646.32352 254.0
[M+K]+ 667.25286 268.4
[M-H]- 627.28242 254.4
[M+Na-2H]- 649.26437 250.6
[M]+ 628.28915 255.0
[M]- 628.29025 255.0
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.