PubChemLite - Mf 247 (C28H48N4O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCCCCCCCCNC(=O)OC1=CC2=C(C=C1)N([C@@H]3[C@]2(CCN3C)C)C

InChI

InChI=1S/C28H48N4O2/c1-6-32(7-2)20-15-13-11-9-8-10-12-14-19-29-27(33)34-23-16-17-25-24(22-23)28(3)18-21-30(4)26(28)31(25)5/h16-17,22,26H,6-15,18-21H2,1-5H3,(H,29,33)/t26-,28+/m1/s1

InChIKey

XPYOTOILDHIUOE-IAPPQJPRSA-N

Compound name

[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-[10-(diethylamino)decyl]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]+	473.38500	224.7
[M+Na]+	495.36694	226.8
[M-H]-	471.37044	226.8
[M+NH4]+	490.41154	238.2
[M+K]+	511.34088	222.4
[M+H-H2O]+	455.37498	215.8
[M+HCOO]-	517.37592	240.4
[M+CH3COO]-	531.39157	248.6
[M+Na-2H]-	493.35239	220.0
[M]+	472.37717	231.3
[M]-	472.37827	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.38500

224.7

[M+Na]+

495.36694

226.8

[M-H]-

471.37044

226.8

[M+NH4]+

490.41154

238.2

[M+K]+

511.34088

222.4

[M+H-H2O]+

455.37498

215.8

[M+HCOO]-

517.37592

240.4

[M+CH3COO]-

531.39157

248.6

[M+Na-2H]-

493.35239

220.0

[M]+

472.37717

231.3

[M]-

472.37827

231.3

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

Mf 247

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe