PubChemLite - Nsc658004 (C35H45NO3)

Structural Information

Molecular Formula

SMILES

CCN1CC2(CCC(C34C2CC(C31)C5(CCC6CC4C5C6OCC7=CC=CC=C7)O)OCC8=CC=CC=C8)C

InChI

InChI=1S/C35H45NO3/c1-3-36-22-33(2)16-15-29(38-20-23-10-6-4-7-11-23)35-26-18-25-14-17-34(37,27(32(35)36)19-28(33)35)30(26)31(25)39-21-24-12-8-5-9-13-24/h4-13,25-32,37H,3,14-22H2,1-2H3

InChIKey

MMQFJHNBGAFZRG-UHFFFAOYSA-N

Compound name

11-ethyl-13-methyl-4,16-bis(phenylmethoxy)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-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]+	528.34725	227.0
[M+Na]+	550.32919	228.2
[M-H]-	526.33269	231.6
[M+NH4]+	545.37379	243.6
[M+K]+	566.30313	219.2
[M+H-H2O]+	510.33723	211.9
[M+HCOO]-	572.33817	227.1
[M+CH3COO]-	586.35382	230.0
[M+Na-2H]-	548.31464	221.7
[M]+	527.33942	222.7
[M]-	527.34052	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.34725

227.0

[M+Na]+

550.32919

228.2

[M-H]-

526.33269

231.6

[M+NH4]+

545.37379

243.6

[M+K]+

566.30313

219.2

[M+H-H2O]+

510.33723

211.9

[M+HCOO]-

572.33817

227.1

[M+CH3COO]-

586.35382

230.0

[M+Na-2H]-

548.31464

221.7

[M]+

527.33942

222.7

[M]-

527.34052

222.7

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

Nsc658004

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe