PubChemLite - Schembl30705127 (C23H31F3N2O2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2CN(CC3)CCCC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C23H31F3N2O2/c1-16(2)20-15-30-22-11-13-27(14-19(22)9-10-21(29)28(20)22)12-3-4-17-5-7-18(8-6-17)23(24,25)26/h5-8,16,19-20H,3-4,9-15H2,1-2H3/t19-,20-,22-/m1/s1

InChIKey

LCQOWECGJMTXHR-KCZVDYSFSA-N

Compound name

(3S,7aR,11aR)-3-propan-2-yl-9-[3-[4-(trifluoromethyl)phenyl]propyl]-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	206.3
[M+Na]+	447.22298	210.3
[M-H]-	423.22648	207.3
[M+NH4]+	442.26758	217.2
[M+K]+	463.19692	205.4
[M+H-H2O]+	407.23102	194.2
[M+HCOO]-	469.23196	210.3
[M+CH3COO]-	483.24761	227.6
[M+Na-2H]-	445.20843	202.5
[M]+	424.23321	199.0
[M]-	424.23431	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.24104

206.3

[M+Na]+

447.22298

210.3

[M-H]-

423.22648

207.3

[M+NH4]+

442.26758

217.2

[M+K]+

463.19692

205.4

[M+H-H2O]+

407.23102

194.2

[M+HCOO]-

469.23196

210.3

[M+CH3COO]-

483.24761

227.6

[M+Na-2H]-

445.20843

202.5

[M]+

424.23321

199.0

[M]-

424.23431

199.0

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

Schembl30705127

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe