PubChemLite - Nsc629590 (C29H35NO3)

Structural Information

Molecular Formula

SMILES

CC(C)(C1CC2CC34C1(C=C2)C(CC5=C3C(=C(C=C5)OC)OC6=CC=CC=C6)N(CC4)C)O

InChI

InChI=1S/C29H35NO3/c1-27(2,31)23-16-19-12-13-29(23)24-17-20-10-11-22(32-4)26(33-21-8-6-5-7-9-21)25(20)28(29,18-19)14-15-30(24)3/h5-13,19,23-24,31H,14-18H2,1-4H3

InChIKey

LTMOELTXRZRCBF-UHFFFAOYSA-N

Compound name

2-(4-methoxy-17-methyl-3-phenoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5,18-tetraen-11-yl)propan-2-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]+	446.26898	209.8
[M+Na]+	468.25092	211.5
[M-H]-	444.25442	209.5
[M+NH4]+	463.29552	225.3
[M+K]+	484.22486	205.8
[M+H-H2O]+	428.25896	195.2
[M+HCOO]-	490.25990	208.9
[M+CH3COO]-	504.27555	213.6
[M+Na-2H]-	466.23637	216.4
[M]+	445.26115	209.7
[M]-	445.26225	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.26898

209.8

[M+Na]+

468.25092

211.5

[M-H]-

444.25442

209.5

[M+NH4]+

463.29552

225.3

[M+K]+

484.22486

205.8

[M+H-H2O]+

428.25896

195.2

[M+HCOO]-

490.25990

208.9

[M+CH3COO]-

504.27555

213.6

[M+Na-2H]-

466.23637

216.4

[M]+

445.26115

209.7

[M]-

445.26225

209.7

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

Nsc629590

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe