PubChemLite - 79989-24-5 (C29H33NO5)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C(C=CC2=C1C3=C(CCN(C(C2)CC4=CC(=CC=C4)OC)C)C=CC(=C3)OC)OC

InChI

InChI=1S/C29H33NO5/c1-19(31)35-29-27(34-5)12-10-22-17-23(15-20-7-6-8-24(16-20)32-3)30(2)14-13-21-9-11-25(33-4)18-26(21)28(22)29/h6-12,16,18,23H,13-15,17H2,1-5H3

InChIKey

KBOKWMGIPUMCEL-UHFFFAOYSA-N

Compound name

[4,16-dimethoxy-9-[(3-methoxyphenyl)methyl]-10-methyl-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-yl] acetate

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]+	476.24315	214.7
[M+Na]+	498.22509	209.3
[M-H]-	474.22859	211.6
[M+NH4]+	493.26969	211.7
[M+K]+	514.19903	209.9
[M+H-H2O]+	458.23313	202.8
[M+HCOO]-	520.23407	212.0
[M+CH3COO]-	534.24972	212.2
[M+Na-2H]-	496.21054	212.3
[M]+	475.23532	211.7
[M]-	475.23642	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.24315

214.7

[M+Na]+

498.22509

209.3

[M-H]-

474.22859

211.6

[M+NH4]+

493.26969

211.7

[M+K]+

514.19903

209.9

[M+H-H2O]+

458.23313

202.8

[M+HCOO]-

520.23407

212.0

[M+CH3COO]-

534.24972

212.2

[M+Na-2H]-

496.21054

212.3

[M]+

475.23532

211.7

[M]-

475.23642

211.7

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

79989-24-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe