PubChemLite - Mf 217 (C26H42N4O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NCCCCCCCCN4CCOCC4)C)C

InChI

InChI=1S/C26H42N4O3/c1-26-12-15-28(2)24(26)29(3)23-11-10-21(20-22(23)26)33-25(31)27-13-8-6-4-5-7-9-14-30-16-18-32-19-17-30/h10-11,20,24H,4-9,12-19H2,1-3H3,(H,27,31)/t24-,26+/m1/s1

InChIKey

PLDHPJSOABLSHM-RSXGOPAZSA-N

Compound name

[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(8-morpholin-4-yloctyl)carbamate

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]+	459.33296	216.9
[M+Na]+	481.31490	218.9
[M-H]-	457.31840	219.8
[M+NH4]+	476.35950	227.1
[M+K]+	497.28884	214.9
[M+H-H2O]+	441.32294	206.8
[M+HCOO]-	503.32388	226.7
[M+CH3COO]-	517.33953	236.7
[M+Na-2H]-	479.30035	212.2
[M]+	458.32513	217.9
[M]-	458.32623	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.33296

216.9

[M+Na]+

481.31490

218.9

[M-H]-

457.31840

219.8

[M+NH4]+

476.35950

227.1

[M+K]+

497.28884

214.9

[M+H-H2O]+

441.32294

206.8

[M+HCOO]-

503.32388

226.7

[M+CH3COO]-

517.33953

236.7

[M+Na-2H]-

479.30035

212.2

[M]+

458.32513

217.9

[M]-

458.32623

217.9

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

Mf 217

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe