CID 100917761

Brassica napus non-fluorescent chlorophyll catabolite 3

Structural Information

Molecular Formula
C34H38N4O8
SMILES
CC1=C(C(=O)NC1CC2=C(C(=C(N2)C3C(C(=O)C4=C3NC(=C4C)CC5=C(C(=C(N5)C=O)C)CCO)C(=O)O)CCC(=O)O)C)C=C
InChI
InChI=1S/C34H38N4O8/c1-6-18-14(2)22(38-33(18)44)11-21-16(4)20(7-8-26(41)42)30(36-21)28-29(34(45)46)32(43)27-17(5)23(37-31(27)28)12-24-19(9-10-39)15(3)25(13-40)35-24/h6,13,22,28-29,35-37,39H,1,7-12H2,2-5H3,(H,38,44)(H,41,42)(H,45,46)
InChIKey
YPLJVRLRZHFNIJ-UHFFFAOYSA-N
Compound name
6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

630.269 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.27628 237.7
[M+Na]+ 653.25822 246.4
[M-H]- 629.26172 236.9
[M+NH4]+ 648.30282 240.7
[M+K]+ 669.23216 248.6
[M+H-H2O]+ 613.26626 220.9
[M+HCOO]- 675.26720 242.0
[M+CH3COO]- 689.28285 260.0
[M+Na-2H]- 651.24367 232.3
[M]+ 630.26845 249.1
[M]- 630.26955 249.1
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.