PubChemLite - Schembl30705113 (C23H29N3O2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2CN(CC3)CC4=CC=CC5=C4N=CC=C5

InChI

InChI=1S/C23H29N3O2/c1-16(2)20-15-28-23-10-12-25(14-19(23)8-9-21(27)26(20)23)13-18-6-3-5-17-7-4-11-24-22(17)18/h3-7,11,16,19-20H,8-10,12-15H2,1-2H3/t19-,20-,23-/m1/s1

InChIKey

TYRVFPSJXWRITN-TXTKFYIRSA-N

Compound name

(3S,7aR,11aR)-3-propan-2-yl-9-(quinolin-8-ylmethyl)-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]+	380.23326	195.2
[M+Na]+	402.21520	199.6
[M-H]-	378.21870	199.7
[M+NH4]+	397.25980	207.0
[M+K]+	418.18914	194.7
[M+H-H2O]+	362.22324	183.1
[M+HCOO]-	424.22418	202.2
[M+CH3COO]-	438.23983	202.0
[M+Na-2H]-	400.20065	194.1
[M]+	379.22543	190.5
[M]-	379.22653	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.23326

195.2

[M+Na]+

402.21520

199.6

[M-H]-

378.21870

199.7

[M+NH4]+

397.25980

207.0

[M+K]+

418.18914

194.7

[M+H-H2O]+

362.22324

183.1

[M+HCOO]-

424.22418

202.2

[M+CH3COO]-

438.23983

202.0

[M+Na-2H]-

400.20065

194.1

[M]+

379.22543

190.5

[M]-

379.22653

190.5

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

Schembl30705113

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe