CID 6323526

(2s,3s)-3-formyl-2-({[(4-methylphenyl)sulfonyl]amino}methyl)pentanoic acid

Structural Information

Molecular Formula
C14H19NO5S
SMILES
CC[C@H](C=O)[C@@H](CNS(=O)(=O)C1=CC=C(C=C1)C)C(=O)O
InChI
InChI=1S/C14H19NO5S/c1-3-11(9-16)13(14(17)18)8-15-21(19,20)12-6-4-10(2)5-7-12/h4-7,9,11,13,15H,3,8H2,1-2H3,(H,17,18)/t11-,13-/m1/s1
InChIKey
IDDWUPNJUMHKFQ-DGCLKSJQSA-N
Compound name
(2S,3S)-3-formyl-2-[[(4-methylphenyl)sulfonylamino]methyl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.0984 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.105676 169.8
[M+Na]+ 336.087618 174.3
[M-H]- 312.091124 171.4
[M+NH4]+ 331.132223 183.2
[M+K]+ 352.061558 171.5
[M+H-H2O]+ 296.095660 163.1
[M+HCOO]- 358.096601 183.9
[M+CH3COO]- 372.112251 203.7
[M+Na-2H]- 334.073066 169.6
[M]+ 313.09785142 173.2
[M]- 313.09894858 173.2
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

No patent data available for this compound.