CID 11604214

Chembl208084

Structural Information

Molecular Formula
C19H19ClN2O5S
SMILES
CC1=CC(=C(C=C1Cl)S(=O)(=O)N2CCC[C@H]2C(=O)O)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C19H19ClN2O5S/c1-12-10-15(21-18(23)13-6-3-2-4-7-13)17(11-14(12)20)28(26,27)22-9-5-8-16(22)19(24)25/h2-4,6-7,10-11,16H,5,8-9H2,1H3,(H,21,23)(H,24,25)/t16-/m0/s1
InChIKey
HHSSHROLCZKNMM-INIZCTEOSA-N
Compound name
(2S)-1-(2-benzamido-5-chloro-4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

422.0703 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.07758 195.1
[M+Na]+ 445.05952 201.7
[M-H]- 421.06302 202.8
[M+NH4]+ 440.10412 205.7
[M+K]+ 461.03346 196.2
[M+H-H2O]+ 405.06756 188.4
[M+HCOO]- 467.06850 204.0
[M+CH3COO]- 481.08415 219.8
[M+Na-2H]- 443.04497 193.0
[M]+ 422.06975 198.2
[M]- 422.07085 198.2
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

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