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]+ 314.10568 169.8
[M+Na]+ 336.08762 174.3
[M-H]- 312.09112 171.4
[M+NH4]+ 331.13222 183.2
[M+K]+ 352.06156 171.5
[M+H-H2O]+ 296.09566 163.1
[M+HCOO]- 358.09660 183.9
[M+CH3COO]- 372.11225 203.7
[M+Na-2H]- 334.07307 169.6
[M]+ 313.09785 173.2
[M]- 313.09895 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.