CID 51351713

Chebi:61708

Structural Information

Molecular Formula
C33H38N4O7
SMILES
CCC1=C(NC(=C1C)CC2C(=C(C(=O)N2)C)C=C)CC3=C(C4=C(N3)/C(=C\5/[C@H]([C@@H]([C@H](N5)C(=O)O)C)CCC(=O)O)/C(=O)C4=O)C
InChI
InChI=1S/C33H38N4O7/c1-7-17-13(3)20(11-23-18(8-2)15(5)32(42)36-23)34-22(17)12-21-16(6)25-29(35-21)26(31(41)30(25)40)28-19(9-10-24(38)39)14(4)27(37-28)33(43)44/h8,14,19,23,27,34-35,37H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,38,39)(H,43,44)/b28-26+/t14-,19-,23?,27-/m0/s1
InChIKey
RHKAAOSSVJEZNU-LHYWXDRZSA-N
Compound name
(2S,3S,4S,5E)-4-(2-carboxyethyl)-5-[2-[[5-[(3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-4,5-dioxo-1H-cyclopenta[b]pyrrol-6-ylidene]-3-methylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.27405 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.28133 245.1
[M+Na]+ 625.26327 249.4
[M-H]- 601.26677 251.3
[M+NH4]+ 620.30787 249.3
[M+K]+ 641.23721 243.2
[M+H-H2O]+ 585.27131 243.1
[M+HCOO]- 647.27225 251.3
[M+CH3COO]- 661.28790 256.6
[M+Na-2H]- 623.24872 227.6
[M]+ 602.27350 245.8
[M]- 602.27460 245.8
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.