PubChemLite - Schembl30119590 (C21H18F5NO6)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]([C@@H](O[C@@]1(C)C(F)(F)F)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C3=C(C(=C(C=C3)F)F)OC

InChI

InChI=1S/C21H18F5NO6/c1-10-15(13-8-9-14(22)16(23)17(13)31-3)19(33-20(10,2)21(24,25)26)32-18(28)11-4-6-12(7-5-11)27(29)30/h4-10,15,19H,1-3H3/t10-,15-,19+,20+/m0/s1

InChIKey

KTMKGPANTIZRFM-WXOXGZGWSA-N

Compound name

[(2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl] 4-nitrobenzoate

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]+	476.11272	202.9
[M+Na]+	498.09466	211.1
[M-H]-	474.09816	207.9
[M+NH4]+	493.13926	212.6
[M+K]+	514.06860	204.5
[M+H-H2O]+	458.10270	196.4
[M+HCOO]-	520.10364	217.1
[M+CH3COO]-	534.11929	229.6
[M+Na-2H]-	496.08011	202.9
[M]+	475.10489	200.4
[M]-	475.10599	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.11272

202.9

[M+Na]+

498.09466

211.1

[M-H]-

474.09816

207.9

[M+NH4]+

493.13926

212.6

[M+K]+

514.06860

204.5

[M+H-H2O]+

458.10270

196.4

[M+HCOO]-

520.10364

217.1

[M+CH3COO]-

534.11929

229.6

[M+Na-2H]-

496.08011

202.9

[M]+

475.10489

200.4

[M]-

475.10599

200.4

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

Schembl30119590

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe