PubChemLite - Hrldwjxnektioq-xiksmueasa-n (C21H21F4NO6)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OC2=CC=CC(=C2C3=CC=C(C=C3)F)C(F)(F)F)CO)O)O

InChI

InChI=1S/C21H21F4NO6/c1-10(28)26-17-19(30)18(29)15(9-27)32-20(17)31-14-4-2-3-13(21(23,24)25)16(14)11-5-7-12(22)8-6-11/h2-8,15,17-20,27,29-30H,9H2,1H3,(H,26,28)/t15-,17-,18+,19-,20-/m1/s1

InChIKey

HRLDWJXNEKTIOQ-XIKSMUEASA-N

Compound name

N-[(2S,3R,4R,5R,6R)-2-[2-(4-fluorophenyl)-3-(trifluoromethyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

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]+	460.13778	205.6
[M+Na]+	482.11972	211.5
[M-H]-	458.12322	207.0
[M+NH4]+	477.16432	210.5
[M+K]+	498.09366	208.0
[M+H-H2O]+	442.12776	193.5
[M+HCOO]-	504.12870	214.4
[M+CH3COO]-	518.14435	230.5
[M+Na-2H]-	480.10517	202.4
[M]+	459.12995	199.9
[M]-	459.13105	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.13778

205.6

[M+Na]+

482.11972

211.5

[M-H]-

458.12322

207.0

[M+NH4]+

477.16432

210.5

[M+K]+

498.09366

208.0

[M+H-H2O]+

442.12776

193.5

[M+HCOO]-

504.12870

214.4

[M+CH3COO]-

518.14435

230.5

[M+Na-2H]-

480.10517

202.4

[M]+

459.12995

199.9

[M]-

459.13105

199.9

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

Hrldwjxnektioq-xiksmueasa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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