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

1
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

literature stripe

Patent stripe

patents stripe