PubChemLite - Mf 231 (C28H46N4O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NCCCCCCCCCCN4CCOCC4)C)C

InChI

InChI=1S/C28H46N4O3/c1-28-14-17-30(2)26(28)31(3)25-13-12-23(22-24(25)28)35-27(33)29-15-10-8-6-4-5-7-9-11-16-32-18-20-34-21-19-32/h12-13,22,26H,4-11,14-21H2,1-3H3,(H,29,33)/t26-,28+/m1/s1

InChIKey

VUNAAQIKHSGPRS-IAPPQJPRSA-N

Compound name

[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(10-morpholin-4-yldecyl)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]+	487.36428	225.2
[M+Na]+	509.34622	226.3
[M-H]-	485.34972	227.7
[M+NH4]+	504.39082	234.2
[M+K]+	525.32016	221.9
[M+H-H2O]+	469.35426	214.8
[M+HCOO]-	531.35520	234.3
[M+CH3COO]-	545.37085	242.3
[M+Na-2H]-	507.33167	219.6
[M]+	486.35645	226.8
[M]-	486.35755	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.36428

225.2

[M+Na]+

509.34622

226.3

[M-H]-

485.34972

227.7

[M+NH4]+

504.39082

234.2

[M+K]+

525.32016

221.9

[M+H-H2O]+

469.35426

214.8

[M+HCOO]-

531.35520

234.3

[M+CH3COO]-

545.37085

242.3

[M+Na-2H]-

507.33167

219.6

[M]+

486.35645

226.8

[M]-

486.35755

226.8

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

Mf 231

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe