CID 6941791

N-(p-tosyl)-l-isoleucine

Structural Information

Molecular Formula
C13H19NO4S
SMILES
CC[C@H](C)[C@@H](C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C13H19NO4S/c1-4-10(3)12(13(15)16)14-19(17,18)11-7-5-9(2)6-8-11/h5-8,10,12,14H,4H2,1-3H3,(H,15,16)/t10-,12-/m0/s1
InChIKey
VPXRIBOJICTEAH-JQWIXIFHSA-N
Compound name
(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

285.1035 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.11078 163.4
[M+Na]+ 308.09272 168.4
[M-H]- 284.09622 165.3
[M+NH4]+ 303.13732 178.2
[M+K]+ 324.06666 165.8
[M+H-H2O]+ 268.10076 157.1
[M+HCOO]- 330.10170 177.4
[M+CH3COO]- 344.11735 199.4
[M+Na-2H]- 306.07817 163.4
[M]+ 285.10295 165.8
[M]- 285.10405 165.8
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