CID 2492666

1009595-18-9

Structural Information

Molecular Formula
C15H23NO4S
SMILES
CC1=CC(=C(C(=C1C)S(=O)(=O)N[C@@H](C(C)C)C(=O)O)C)C
InChI
InChI=1S/C15H23NO4S/c1-8(2)13(15(17)18)16-21(19,20)14-11(5)9(3)7-10(4)12(14)6/h7-8,13,16H,1-6H3,(H,17,18)/t13-/m0/s1
InChIKey
FSSJWNVCOOWYHL-ZDUSSCGKSA-N
Compound name
(2S)-3-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.13477 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.14205 173.8
[M+Na]+ 336.12399 182.1
[M+NH4]+ 331.16859 178.6
[M+K]+ 352.09793 177.8
[M-H]- 312.12749 172.8
[M+Na-2H]- 334.10944 175.2
[M]+ 313.13422 174.9
[M]- 313.13532 174.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.