CID 2769954

300713-88-6

Structural Information

Molecular Formula
C14H17F3N2O6S
SMILES
COC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCC(CCC(=O)O)C(F)(F)F
InChI
InChI=1S/C14H17F3N2O6S/c1-25-13(22)19-10-3-5-11(6-4-10)26(23,24)18-8-9(14(15,16)17)2-7-12(20)21/h3-6,9,18H,2,7-8H2,1H3,(H,19,22)(H,20,21)
InChIKey
KUDMRWQDGRNBIN-UHFFFAOYSA-N
Compound name
5,5,5-trifluoro-4-[[[4-(methoxycarbonylamino)phenyl]sulfonylamino]methyl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.07593 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.08321 182.1
[M+Na]+ 421.06515 185.8
[M-H]- 397.06865 179.4
[M+NH4]+ 416.10975 191.4
[M+K]+ 437.03909 183.2
[M+H-H2O]+ 381.07319 172.3
[M+HCOO]- 443.07413 192.7
[M+CH3COO]- 457.08978 217.7
[M+Na-2H]- 419.05060 182.8
[M]+ 398.07538 181.8
[M]- 398.07648 181.8
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.