PubChemLite - Schembl30705151 (C21H27F3N2O4S)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2CN(CC3)S(=O)(=O)CC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C21H27F3N2O4S/c1-14(2)18-12-30-20-9-10-25(11-17(20)7-8-19(27)26(18)20)31(28,29)13-15-3-5-16(6-4-15)21(22,23)24/h3-6,14,17-18H,7-13H2,1-2H3/t17-,18-,20-/m1/s1

InChIKey

XUNNJLREFOAPRF-QWFCFKBJSA-N

Compound name

(3S,7aR,11aR)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one

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]+	461.17165	205.8
[M+Na]+	483.15359	211.1
[M-H]-	459.15709	207.2
[M+NH4]+	478.19819	215.8
[M+K]+	499.12753	207.7
[M+H-H2O]+	443.16163	196.4
[M+HCOO]-	505.16257	205.5
[M+CH3COO]-	519.17822	228.9
[M+Na-2H]-	481.13904	204.6
[M]+	460.16382	202.1
[M]-	460.16492	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.17165

205.8

[M+Na]+

483.15359

211.1

[M-H]-

459.15709

207.2

[M+NH4]+

478.19819

215.8

[M+K]+

499.12753

207.7

[M+H-H2O]+

443.16163

196.4

[M+HCOO]-

505.16257

205.5

[M+CH3COO]-

519.17822

228.9

[M+Na-2H]-

481.13904

204.6

[M]+

460.16382

202.1

[M]-

460.16492

202.1

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

Schembl30705151

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe