PubChemLite - Sivelestat (C20H22N2O7S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=O)OC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)NCC(=O)O

InChI

InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)

InChIKey

BTGNGJJLZOIYID-UHFFFAOYSA-N

Compound name

2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	435.12206	197.8
[M+Na]+	457.10400	200.8
[M-H]-	433.10750	202.4
[M+NH4]+	452.14860	205.4
[M+K]+	473.07794	198.5
[M+H-H2O]+	417.11204	189.5
[M+HCOO]-	479.11298	211.4
[M+CH3COO]-	493.12863	226.5
[M+Na-2H]-	455.08945	200.0
[M]+	434.11423	201.7
[M]-	434.11533	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.12206

197.8

[M+Na]+

457.10400

200.8

[M-H]-

433.10750

202.4

[M+NH4]+

452.14860

205.4

[M+K]+

473.07794

198.5

[M+H-H2O]+

417.11204

189.5

[M+HCOO]-

479.11298

211.4

[M+CH3COO]-

493.12863

226.5

[M+Na-2H]-

455.08945

200.0

[M]+

434.11423

201.7

[M]-

434.11533

201.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Sivelestat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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