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 249.8
[M+Na]+ 651.27892 255.6
[M-H]- 627.28242 258.9
[M+NH4]+ 646.32352 254.5
[M+K]+ 667.25286 250.4
[M+H-H2O]+ 611.28696 246.9
[M+HCOO]- 673.28790 260.7
[M+CH3COO]- 687.30355 264.1
[M+Na-2H]- 649.26437 230.2
[M]+ 628.28915 257.4
[M]- 628.29025 257.4
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.