PubChemLite - Schembl30705154 (C20H28N2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H28N2O3/c1-14(2)18-13-25-20-9-10-21(11-15-3-6-17(23)7-4-15)12-16(20)5-8-19(24)22(18)20/h3-4,6-7,14,16,18,23H,5,8-13H2,1-2H3/t16-,18-,20-/m1/s1

InChIKey

ODOODNQLTDCVRR-YVWKXTFCSA-N

Compound name

(3S,7aR,11aR)-9-[(4-hydroxyphenyl)methyl]-3-propan-2-yl-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]+	345.21728	185.1
[M+Na]+	367.19922	189.2
[M-H]-	343.20272	189.3
[M+NH4]+	362.24382	198.6
[M+K]+	383.17316	185.7
[M+H-H2O]+	327.20726	175.9
[M+HCOO]-	389.20820	193.7
[M+CH3COO]-	403.22385	193.0
[M+Na-2H]-	365.18467	183.6
[M]+	344.20945	180.3
[M]-	344.21055	180.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.21728

185.1

[M+Na]+

367.19922

189.2

[M-H]-

343.20272

189.3

[M+NH4]+

362.24382

198.6

[M+K]+

383.17316

185.7

[M+H-H2O]+

327.20726

175.9

[M+HCOO]-

389.20820

193.7

[M+CH3COO]-

403.22385

193.0

[M+Na-2H]-

365.18467

183.6

[M]+

344.20945

180.3

[M]-

344.21055

180.3

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

Schembl30705154

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe