79989-29-0 (C27H31NO3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)CC2CC3=C(C4=C(CCN2C)C=CC(=C4)OC)C(=C(C=C3)OC)O

InChI

InChI=1S/C27H31NO3/c1-18-6-5-7-19(14-18)15-22-16-21-9-11-25(31-4)27(29)26(21)24-17-23(30-3)10-8-20(24)12-13-28(22)2/h5-11,14,17,22,29H,12-13,15-16H2,1-4H3

InChIKey

ACAQFOQSAYQQPT-UHFFFAOYSA-N

Compound name

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

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]+	418.237676	208.9
[M+Na]+	440.219618	204.3
[M-H]-	416.223124	206.1
[M+NH4]+	435.264223	206.3
[M+K]+	456.193558	204.7
[M+H-H2O]+	400.227660	197.5
[M+HCOO]-	462.228601	206.7
[M+CH3COO]-	476.244251	207.1
[M+Na-2H]-	438.205066	207.4
[M]+	417.22985142	206.3
[M]-	417.23094858	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.237676

208.9

[M+Na]+

440.219618

204.3

[M-H]-

416.223124

206.1

[M+NH4]+

435.264223

206.3

[M+K]+

456.193558

204.7

[M+H-H2O]+

400.227660

197.5

[M+HCOO]-

462.228601

206.7

[M+CH3COO]-

476.244251

207.1

[M+Na-2H]-

438.205066

207.4

[M]+

417.22985142

206.3

[M]-

417.23094858

206.3

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

79989-29-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe