PubChemLite - Schembl30705115 (C26H32N2O2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2CN(CC3)CC4=CC=C(C=C4)C5=CC=CC=C5

InChI

InChI=1S/C26H32N2O2/c1-19(2)24-18-30-26-14-15-27(17-23(26)12-13-25(29)28(24)26)16-20-8-10-22(11-9-20)21-6-4-3-5-7-21/h3-11,19,23-24H,12-18H2,1-2H3/t23-,24-,26-/m1/s1

InChIKey

KWGKIVDAJPDFBF-DGWZTRNLSA-N

Compound name

(3S,7aR,11aR)-9-[(4-phenylphenyl)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]+	405.25365	202.5
[M+Na]+	427.23559	205.7
[M-H]-	403.23909	210.4
[M+NH4]+	422.28019	213.4
[M+K]+	443.20953	200.5
[M+H-H2O]+	387.24363	190.4
[M+HCOO]-	449.24457	211.6
[M+CH3COO]-	463.26022	209.3
[M+Na-2H]-	425.22104	199.6
[M]+	404.24582	197.1
[M]-	404.24692	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.25365

202.5

[M+Na]+

427.23559

205.7

[M-H]-

403.23909

210.4

[M+NH4]+

422.28019

213.4

[M+K]+

443.20953

200.5

[M+H-H2O]+

387.24363

190.4

[M+HCOO]-

449.24457

211.6

[M+CH3COO]-

463.26022

209.3

[M+Na-2H]-

425.22104

199.6

[M]+

404.24582

197.1

[M]-

404.24692

197.1

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

Schembl30705115

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe