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]+ 345.07508 171.6
[M+Na]+ 367.05702 174.4
[M-H]- 343.06052 173.1
[M+NH4]+ 362.10162 182.3
[M+K]+ 383.03096 168.0
[M+H-H2O]+ 327.06506 168.9
[M+HCOO]- 389.06600 187.0
[M+CH3COO]- 403.08165 200.9
[M+Na-2H]- 365.04247 174.8
[M]+ 344.06725 172.5
[M]- 344.06835 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.