PubChemLite - Schembl31731862 (C21H25F5N2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H25F5N2O2/c1-13(2)17-12-30-20-7-8-27(10-14-3-5-15(6-4-14)21(24,25)26)11-16(20)9-19(22,23)18(29)28(17)20/h3-6,13,16-17H,7-12H2,1-2H3/t16-,17-,20-/m1/s1

InChIKey

YPTAYFWAMNRSKD-MBOZVWFJSA-N

Compound name

(3S,7aR,11aR)-6,6-difluoro-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-3,7,7a,8,10,11-hexahydro-2H-[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]+	433.19090	202.9
[M+Na]+	455.17284	210.1
[M-H]-	431.17634	202.4
[M+NH4]+	450.21744	215.7
[M+K]+	471.14678	205.1
[M+H-H2O]+	415.18088	189.9
[M+HCOO]-	477.18182	205.6
[M+CH3COO]-	491.19747	228.0
[M+Na-2H]-	453.15829	199.7
[M]+	432.18307	193.6
[M]-	432.18417	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.19090

202.9

[M+Na]+

455.17284

210.1

[M-H]-

431.17634

202.4

[M+NH4]+

450.21744

215.7

[M+K]+

471.14678

205.1

[M+H-H2O]+

415.18088

189.9

[M+HCOO]-

477.18182

205.6

[M+CH3COO]-

491.19747

228.0

[M+Na-2H]-

453.15829

199.7

[M]+

432.18307

193.6

[M]-

432.18417

193.6

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

Schembl31731862

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe