CID 5275432

Chembl178557

Structural Information

Molecular Formula
C21H22N2O7S
SMILES
CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CS3)C(=O)O)C(=O)O
InChI
InChI=1S/C21H22N2O7S/c1-12(2)10-21(20(27)28)11-15(19(25)26)17(16-4-3-9-31-16)22(21)18(24)13-5-7-14(8-6-13)23(29)30/h3-9,12,15,17H,10-11H2,1-2H3,(H,25,26)(H,27,28)/t15-,17+,21-/m0/s1
InChIKey
HQDBCEUNKPQNFK-XPIZARPCSA-N
Compound name
(2S,4S,5R)-2-(2-methylpropyl)-1-(4-nitrobenzoyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.11478 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.12206 202.6
[M+Na]+ 469.10400 204.6
[M-H]- 445.10750 208.6
[M+NH4]+ 464.14860 212.9
[M+K]+ 485.07794 198.0
[M+H-H2O]+ 429.11204 201.3
[M+HCOO]- 491.11298 213.6
[M+CH3COO]- 505.12863 216.4
[M+Na-2H]- 467.08945 198.6
[M]+ 446.11423 202.1
[M]- 446.11533 202.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.