PubChemLite - Nsc157874 (C23H29NO4)

Structural Information

Molecular Formula

SMILES

COC1=C2C3=C(CC4C5C3(CCN4CC6CC6)C(O2)C7(CC5)OCCO7)C=C1

InChI

InChI=1S/C23H29NO4/c1-25-18-5-4-15-12-17-16-6-7-23(26-10-11-27-23)21-22(16,19(15)20(18)28-21)8-9-24(17)13-14-2-3-14/h4-5,14,16-17,21H,2-3,6-13H2,1H3

InChIKey

ZKNHXBONWOGIMA-UHFFFAOYSA-N

Compound name

3-(cyclopropylmethyl)-9-methoxyspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]

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]+	384.21694	181.3
[M+Na]+	406.19888	188.0
[M-H]-	382.20238	191.0
[M+NH4]+	401.24348	193.9
[M+K]+	422.17282	187.0
[M+H-H2O]+	366.20692	173.3
[M+HCOO]-	428.20786	185.7
[M+CH3COO]-	442.22351	189.9
[M+Na-2H]-	404.18433	182.3
[M]+	383.20911	183.8
[M]-	383.21021	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.21694

181.3

[M+Na]+

406.19888

188.0

[M-H]-

382.20238

191.0

[M+NH4]+

401.24348

193.9

[M+K]+

422.17282

187.0

[M+H-H2O]+

366.20692

173.3

[M+HCOO]-

428.20786

185.7

[M+CH3COO]-

442.22351

189.9

[M+Na-2H]-

404.18433

182.3

[M]+

383.20911

183.8

[M]-

383.21021

183.8

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

Nsc157874

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe