CID 71312478

1418095-19-8

Structural Information

Molecular Formula
C14H19NO6S
SMILES
CCC1=CC=CC(=C1N([C@@H](C)C(=O)O)C(=O)CS(=O)(=O)O)C
InChI
InChI=1S/C14H19NO6S/c1-4-11-7-5-6-9(2)13(11)15(10(3)14(17)18)12(16)8-22(19,20)21/h5-7,10H,4,8H2,1-3H3,(H,17,18)(H,19,20,21)/t10-/m0/s1
InChIKey
WOXWIWNBIJDJHI-JTQLQIEISA-N
Compound name
(2S)-2-(2-ethyl-6-methyl-N-(2-sulfoacetyl)anilino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

329.09332 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.10060 171.1
[M+Na]+ 352.08254 175.9
[M-H]- 328.08604 173.1
[M+NH4]+ 347.12714 184.0
[M+K]+ 368.05648 174.6
[M+H-H2O]+ 312.09058 164.6
[M+HCOO]- 374.09152 184.3
[M+CH3COO]- 388.10717 207.6
[M+Na-2H]- 350.06799 169.7
[M]+ 329.09277 175.7
[M]- 329.09387 175.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.