PubChemLite - Ns00117689 (C20H17ClF3NO10)

Structural Information

Molecular Formula

SMILES

C1CC1(C#C[C@]2(C3=C(C(=CC(=C3)Cl)O)NC(=O)O2)C(F)(F)F)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C20H17ClF3NO10/c21-7-5-8-10(9(26)6-7)25-17(32)35-19(8,20(22,23)24)4-3-18(1-2-18)34-16-13(29)11(27)12(28)14(33-16)15(30)31/h5-6,11-14,16,26-29H,1-2H2,(H,25,32)(H,30,31)/t11-,12-,13+,14-,16?,19-/m0/s1

InChIKey

SUVBXWXDHXJMOP-XNSSWWKFSA-N

Compound name

(2S,3S,4S,5R)-6-[1-[2-[(4S)-6-chloro-8-hydroxy-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]ethynyl]cyclopropyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	524.05658	193.8
[M+Na]+	546.03852	208.8
[M-H]-	522.04202	193.8
[M+NH4]+	541.08312	195.2
[M+K]+	562.01246	201.2
[M+H-H2O]+	506.04656	185.7
[M+HCOO]-	568.04750	187.9
[M+CH3COO]-	582.06315	233.9
[M+Na-2H]-	544.02397	196.0
[M]+	523.04875	191.7
[M]-	523.04985	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.05658

193.8

[M+Na]+

546.03852

208.8

[M-H]-

522.04202

193.8

[M+NH4]+

541.08312

195.2

[M+K]+

562.01246

201.2

[M+H-H2O]+

506.04656

185.7

[M+HCOO]-

568.04750

187.9

[M+CH3COO]-

582.06315

233.9

[M+Na-2H]-

544.02397

196.0

[M]+

523.04875

191.7

[M]-

523.04985

191.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ns00117689

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe