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 168.2
[M+Na]+ 352.08254 169.9
[M-H]- 328.08604 172.7
[M+NH4]+ 347.12714 178.3
[M+K]+ 368.05648 175.9
[M+H-H2O]+ 312.09058 162.7
[M+HCOO]- 374.09152 177.7
[M+CH3COO]- 388.10717 206.2
[M+Na-2H]- 350.06799 171.5
[M]+ 329.09277 167.7
[M]- 329.09387 167.7
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.