PubChemLite - Schembl30705141 (C23H31F3N2O2)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1C[C@@H]2CN(CC[C@]23N(C1=O)[C@H](CO3)C(C)C)CC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C23H31F3N2O2/c1-4-17-11-19-13-27(12-16-5-7-18(8-6-16)23(24,25)26)10-9-22(19)28(21(17)29)20(14-30-22)15(2)3/h5-8,15,17,19-20H,4,9-14H2,1-3H3/t17-,19-,20-,22-/m1/s1

InChIKey

CFSMOSFRRBJCGM-JWUVWSEFSA-N

Compound name

(3S,6R,7aR,11aR)-6-ethyl-3-propan-2-yl-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]+	425.24104	206.5
[M+Na]+	447.22298	211.4
[M-H]-	423.22648	207.9
[M+NH4]+	442.26758	217.7
[M+K]+	463.19692	206.6
[M+H-H2O]+	407.23102	194.7
[M+HCOO]-	469.23196	210.5
[M+CH3COO]-	483.24761	228.9
[M+Na-2H]-	445.20843	202.1
[M]+	424.23321	199.6
[M]-	424.23431	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.24104

206.5

[M+Na]+

447.22298

211.4

[M-H]-

423.22648

207.9

[M+NH4]+

442.26758

217.7

[M+K]+

463.19692

206.6

[M+H-H2O]+

407.23102

194.7

[M+HCOO]-

469.23196

210.5

[M+CH3COO]-

483.24761

228.9

[M+Na-2H]-

445.20843

202.1

[M]+

424.23321

199.6

[M]-

424.23431

199.6

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

Schembl30705141

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe