CID 86289317

Primary fluorescent chlorophyll catabolite(1-)

Structural Information

Molecular Formula
C35H40N4O7
SMILES
CCC1=C(NC(=C1C)C=O)CC2=C(C3=C(N2)C(=C(C3=O)C(=O)OC)C4=NC([C@H]([C@@H]4CCC(=O)O)C)CC5C(=C(C(=O)N5)C=C)C)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/h9,14,17,21-23,36,38H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/t17-,21-,22?,23?/m0/s1
InChIKey
OSTPIPDPZXSGDG-FNCUHFQMSA-N
Compound name
3-[(3S,4S)-2-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-5-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-3-methyl-3,4-dihydro-2H-pyrrol-4-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.2897 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.29698 254.6
[M+Na]+ 651.27892 260.8
[M+NH4]+ 646.32352 253.7
[M+K]+ 667.25286 267.9
[M-H]- 627.28242 254.1
[M+Na-2H]- 649.26437 250.5
[M]+ 628.28915 254.6
[M]- 628.29025 254.6
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.