CID 107706

Sivelestat

Structural Information

Molecular Formula
C20H22N2O7S
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

compound 2d structure
4
Annotation Hits

421
References

2766
Patents

434.11478 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.12206 196.8
[M+Na]+ 457.10400 203.1
[M+NH4]+ 452.14860 198.8
[M+K]+ 473.07794 200.3
[M-H]- 433.10750 196.0
[M+Na-2H]- 455.08945 200.5
[M]+ 434.11423 197.4
[M]- 434.11533 197.4
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

patents stripe