96735-72-7 (C22H24F3NO7)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(CCN[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)OC3=CC=C(C=C3)C(F)(F)F

InChI

InChI=1S/C22H24F3NO7/c23-22(24,25)13-6-8-14(9-7-13)32-15(12-4-2-1-3-5-12)10-11-26-20-18(29)16(27)17(28)19(33-20)21(30)31/h1-9,15-20,26-29H,10-11H2,(H,30,31)/t15?,16-,17-,18+,19-,20+/m0/s1

InChIKey

GXZQMXPRYAFVRG-OJRVOLPLSA-N

Compound name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]oxane-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]+	472.157756	206.5
[M+Na]+	494.139698	208.9
[M-H]-	470.143204	206.9
[M+NH4]+	489.184303	209.3
[M+K]+	510.113638	206.3
[M+H-H2O]+	454.147740	195.0
[M+HCOO]-	516.148681	213.7
[M+CH3COO]-	530.164331	230.0
[M+Na-2H]-	492.125146	203.7
[M]+	471.14993142	200.5
[M]-	471.15102858	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.157756

206.5

[M+Na]+

494.139698

208.9

[M-H]-

470.143204

206.9

[M+NH4]+

489.184303

209.3

[M+K]+

510.113638

206.3

[M+H-H2O]+

454.147740

195.0

[M+HCOO]-

516.148681

213.7

[M+CH3COO]-

530.164331

230.0

[M+Na-2H]-

492.125146

203.7

[M]+

471.14993142

200.5

[M]-

471.15102858

200.5

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

96735-72-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe