Ns00117590 (C20H17ClF3NO9)

Structural Information

Molecular Formula

SMILES

C1CC1C#C[C@]2(C3=C(C(=CC(=C3)Cl)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)NC(=O)O2)C(F)(F)F

InChI

InChI=1S/C20H17ClF3NO9/c21-8-5-9-11(25-18(31)34-19(9,20(22,23)24)4-3-7-1-2-7)10(6-8)32-17-14(28)12(26)13(27)15(33-17)16(29)30/h5-7,12-15,17,26-28H,1-2H2,(H,25,31)(H,29,30)/t12-,13-,14+,15-,17?,19-/m0/s1

InChIKey

OURIKXWHMJZDHE-YZOXJGBRSA-N

Compound name

(2S,3S,4S,5R)-6-[[(4S)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-8-yl]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]+	508.061656	191.5
[M+Na]+	530.043598	206.2
[M-H]-	506.047104	192.2
[M+NH4]+	525.088203	192.3
[M+K]+	546.017538	197.9
[M+H-H2O]+	490.051640	181.8
[M+HCOO]-	552.052581	187.0
[M+CH3COO]-	566.068231	233.4
[M+Na-2H]-	528.029046	192.2
[M]+	507.05383142	188.7
[M]-	507.05492858	188.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.061656

191.5

[M+Na]+

530.043598

206.2

[M-H]-

506.047104

192.2

[M+NH4]+

525.088203

192.3

[M+K]+

546.017538

197.9

[M+H-H2O]+

490.051640

181.8

[M+HCOO]-

552.052581

187.0

[M+CH3COO]-

566.068231

233.4

[M+Na-2H]-

528.029046

192.2

[M]+

507.05383142

188.7

[M]-

507.05492858

188.7

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

Ns00117590

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe