PubChemLite - 82802-94-6 (C34H34N2O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C3C4=CC(=C(C(=C4N=C(CN3CCC2=C1)C5=CC=C(C=C5)C6=CC=CC=C6)OC)OC)OC)OC

InChI

InChI=1S/C34H34N2O5/c1-37-28-17-24-15-16-36-20-27(23-13-11-22(12-14-23)21-9-7-6-8-10-21)35-31-26(32(36)25(24)18-29(28)38-2)19-30(39-3)33(40-4)34(31)41-5/h6-14,17-19,32H,15-16,20H2,1-5H3

InChIKey

WIUJZGWUYXSHFM-UHFFFAOYSA-N

Compound name

2,3,4,12,13-pentamethoxy-6-(4-phenylphenyl)-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine

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]+	551.25405	244.3
[M+Na]+	573.23599	250.9
[M-H]-	549.23949	254.4
[M+NH4]+	568.28059	248.6
[M+K]+	589.20993	250.2
[M+H-H2O]+	533.24403	231.5
[M+HCOO]-	595.24497	255.9
[M+CH3COO]-	609.26062	249.8
[M+Na-2H]-	571.22144	243.6
[M]+	550.24622	247.5
[M]-	550.24732	247.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.25405

244.3

[M+Na]+

573.23599

250.9

[M-H]-

549.23949

254.4

[M+NH4]+

568.28059

248.6

[M+K]+

589.20993

250.2

[M+H-H2O]+

533.24403

231.5

[M+HCOO]-

595.24497

255.9

[M+CH3COO]-

609.26062

249.8

[M+Na-2H]-

571.22144

243.6

[M]+

550.24622

247.5

[M]-

550.24732

247.5

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

82802-94-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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