CID 6323527

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

Structural Information

Molecular Formula
C13H16N2O7S
SMILES
CC[C@H](C=O)[C@@H](CNS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C13H16N2O7S/c1-2-9(8-16)12(13(17)18)7-14-23(21,22)11-5-3-10(4-6-11)15(19)20/h3-6,8-9,12,14H,2,7H2,1H3,(H,17,18)/t9-,12-/m1/s1
InChIKey
JPQYVEFTAZEPOD-BXKDBHETSA-N
Compound name
(2S,3S)-3-formyl-2-[[(4-nitrophenyl)sulfonylamino]methyl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.0678 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.075076 171.6
[M+Na]+ 367.057018 174.4
[M-H]- 343.060524 173.1
[M+NH4]+ 362.101623 182.3
[M+K]+ 383.030958 168.0
[M+H-H2O]+ 327.065060 168.9
[M+HCOO]- 389.066001 187.0
[M+CH3COO]- 403.081651 200.9
[M+Na-2H]- 365.042466 174.8
[M]+ 344.06725142 172.5
[M]- 344.06834858 172.5
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.