CID 4030804

2-(3,4-dihydro-2h-1,5-benzodioxepine-7-sulfonamido)-3-methylbutanoic acid

Structural Information

Molecular Formula
C14H19NO6S
SMILES
CC(C)C(C(=O)O)NS(=O)(=O)C1=CC2=C(C=C1)OCCCO2
InChI
InChI=1S/C14H19NO6S/c1-9(2)13(14(16)17)15-22(18,19)10-4-5-11-12(8-10)21-7-3-6-20-11/h4-5,8-9,13,15H,3,6-7H2,1-2H3,(H,16,17)
InChIKey
OCUPRYIVNSSKQN-UHFFFAOYSA-N
Compound name
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

329.09332 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.10060 174.8
[M+Na]+ 352.08254 180.3
[M+NH4]+ 347.12714 178.8
[M+K]+ 368.05648 178.5
[M-H]- 328.08604 175.7
[M+Na-2H]- 350.06799 175.1
[M]+ 329.09277 175.9
[M]- 329.09387 175.9
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.