PubChemLite - Schembl30705103 (C24H31F3N2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H31F3N2O2/c1-4-5-18-12-20-14-28(13-17-6-8-19(9-7-17)24(25,26)27)11-10-23(20)29(22(18)30)21(15-31-23)16(2)3/h4,6-9,16,18,20-21H,1,5,10-15H2,2-3H3/t18-,20-,21-,23-/m1/s1

InChIKey

UIECTSDWTXMUQQ-KTDPBYDISA-N

Compound name

(3S,6R,7aR,11aR)-3-propan-2-yl-6-prop-2-enyl-9-[[4-(trifluoromethyl)phenyl]methyl]-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]+	437.24104	209.8
[M+Na]+	459.22298	214.5
[M-H]-	435.22648	211.0
[M+NH4]+	454.26758	220.4
[M+K]+	475.19692	208.9
[M+H-H2O]+	419.23102	197.9
[M+HCOO]-	481.23196	213.6
[M+CH3COO]-	495.24761	231.2
[M+Na-2H]-	457.20843	204.9
[M]+	436.23321	202.5
[M]-	436.23431	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.24104

209.8

[M+Na]+

459.22298

214.5

[M-H]-

435.22648

211.0

[M+NH4]+

454.26758

220.4

[M+K]+

475.19692

208.9

[M+H-H2O]+

419.23102

197.9

[M+HCOO]-

481.23196

213.6

[M+CH3COO]-

495.24761

231.2

[M+Na-2H]-

457.20843

204.9

[M]+

436.23321

202.5

[M]-

436.23431

202.5

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

Schembl30705103

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe