PubChemLite - Brn 0057617 (C27H35NO3)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C[C@@H]3[C@H]4[C@@]2(CCCC4)CCN3CCC5=CC(=C(C=C5)OC)OC)C=C1

InChI

InChI=1S/C27H35NO3/c1-29-21-9-8-20-17-24-22-6-4-5-12-27(22,23(20)18-21)13-15-28(24)14-11-19-7-10-25(30-2)26(16-19)31-3/h7-10,16,18,22,24H,4-6,11-15,17H2,1-3H3/t22-,24+,27+/m0/s1

InChIKey

XMRKEVYDRNKBOR-CAKYRVLISA-N

Compound name

(1R,9R,10R)-17-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

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]+	422.26898	207.4
[M+Na]+	444.25092	210.7
[M-H]-	420.25442	213.0
[M+NH4]+	439.29552	219.9
[M+K]+	460.22486	205.2
[M+H-H2O]+	404.25896	194.5
[M+HCOO]-	466.25990	216.9
[M+CH3COO]-	480.27555	213.8
[M+Na-2H]-	442.23637	207.9
[M]+	421.26115	205.5
[M]-	421.26225	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.26898

207.4

[M+Na]+

444.25092

210.7

[M-H]-

420.25442

213.0

[M+NH4]+

439.29552

219.9

[M+K]+

460.22486

205.2

[M+H-H2O]+

404.25896

194.5

[M+HCOO]-

466.25990

216.9

[M+CH3COO]-

480.27555

213.8

[M+Na-2H]-

442.23637

207.9

[M]+

421.26115

205.5

[M]-

421.26225

205.5

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

Brn 0057617

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe