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 169.1
[M+Na]+ 336.12399 175.6
[M-H]- 312.12749 171.7
[M+NH4]+ 331.16859 183.6
[M+K]+ 352.09793 172.9
[M+H-H2O]+ 296.13203 163.2
[M+HCOO]- 358.13297 182.3
[M+CH3COO]- 372.14862 209.3
[M+Na-2H]- 334.10944 166.5
[M]+ 313.13422 173.4
[M]- 313.13532 173.4
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.