75398-33-3 (C28H31NO5)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)C34CC(C2)N(CC3=CC(=O)C(=C4)OC)CCC5=CC(=C(C=C5)OC)OC

InChI

InChI=1S/C28H31NO5/c1-31-22-6-7-23-19(13-22)12-21-15-28(23)16-27(34-4)24(30)14-20(28)17-29(21)10-9-18-5-8-25(32-2)26(11-18)33-3/h5-8,11,13-14,16,21H,9-10,12,15,17H2,1-4H3

InChIKey

HNYFWCZQLHMFDP-UHFFFAOYSA-N

Compound name

10-[2-(3,4-dimethoxyphenyl)ethyl]-5,15-dimethoxy-10-azatetracyclo[7.7.1.01,12.02,7]heptadeca-2(7),3,5,12,15-pentaen-14-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]+	462.227476	215.4
[M+Na]+	484.209418	221.6
[M-H]-	460.212924	221.3
[M+NH4]+	479.254023	227.1
[M+K]+	500.183358	217.1
[M+H-H2O]+	444.217460	202.6
[M+HCOO]-	506.218401	226.9
[M+CH3COO]-	520.234051	222.6
[M+Na-2H]-	482.194866	217.4
[M]+	461.21965142	220.4
[M]-	461.22074858	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.227476

215.4

[M+Na]+

484.209418

221.6

[M-H]-

460.212924

221.3

[M+NH4]+

479.254023

227.1

[M+K]+

500.183358

217.1

[M+H-H2O]+

444.217460

202.6

[M+HCOO]-

506.218401

226.9

[M+CH3COO]-

520.234051

222.6

[M+Na-2H]-

482.194866

217.4

[M]+

461.21965142

220.4

[M]-

461.22074858

220.4

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

75398-33-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe