CID 24794392

N-(dibenzo[b,d]thiophen-3-ylsulfonyl)-l-valine

Structural Information

Molecular Formula
C17H17NO4S2
SMILES
CC(C)[C@@H](C(=O)O)NS(=O)(=O)C1=CC2=C(C=C1)C3=CC=CC=C3S2
InChI
InChI=1S/C17H17NO4S2/c1-10(2)16(17(19)20)18-24(21,22)11-7-8-13-12-5-3-4-6-14(12)23-15(13)9-11/h3-10,16,18H,1-2H3,(H,19,20)/t16-/m0/s1
InChIKey
RZWYSEXQXOXWKA-INIZCTEOSA-N
Compound name
(2S)-2-(dibenzothiophen-3-ylsulfonylamino)-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

363.0599 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.06718 181.0
[M+Na]+ 386.04912 188.4
[M-H]- 362.05262 184.7
[M+NH4]+ 381.09372 196.8
[M+K]+ 402.02306 183.6
[M+H-H2O]+ 346.05716 176.2
[M+HCOO]- 408.05810 190.1
[M+CH3COO]- 422.07375 211.8
[M+Na-2H]- 384.03457 183.9
[M]+ 363.05935 186.8
[M]- 363.06045 186.8
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