CID 9885817

Sja6017

Structural Information

Molecular Formula
C17H25FN2O4S
SMILES
CC(C)C[C@@H](C=O)NC(=O)[C@H](C(C)C)NS(=O)(=O)C1=CC=C(C=C1)F
InChI
InChI=1S/C17H25FN2O4S/c1-11(2)9-14(10-21)19-17(22)16(12(3)4)20-25(23,24)15-7-5-13(18)6-8-15/h5-8,10-12,14,16,20H,9H2,1-4H3,(H,19,22)/t14-,16-/m0/s1
InChIKey
WSJWUIDLGZAXID-HOCLYGCPSA-N
Compound name
(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

28
References

206
Patents

372.15192 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.15920 185.5
[M+Na]+ 395.14114 188.0
[M-H]- 371.14464 186.6
[M+NH4]+ 390.18574 196.8
[M+K]+ 411.11508 185.6
[M+H-H2O]+ 355.14918 177.1
[M+HCOO]- 417.15012 197.8
[M+CH3COO]- 431.16577 221.8
[M+Na-2H]- 393.12659 182.2
[M]+ 372.15137 187.3
[M]- 372.15247 187.3
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