PubChemLite - 78774-26-2 (C18H28N2O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC(=N4)N)C)O

InChI

InChI=1S/C18H28N2O2/c1-17-6-5-11(21)7-10(17)3-4-12-13-8-15(19)20-18(13,2)9-14(22)16(12)17/h10-13,16,21H,3-9H2,1-2H3,(H2,19,20)/t10-,11-,12+,13+,16-,17+,18+/m1/s1

InChIKey

LLAKESJIQFAQJA-NJYPJRCCSA-N

Compound name

(3aS,3bS,5aR,7R,9aS,9bS,11aS)-2-amino-7-hydroxy-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,7,8,9,9b,11-dodecahydronaphtho[2,1-e]indol-10-one

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]+	305.22238	174.2
[M+Na]+	327.20432	180.3
[M-H]-	303.20782	175.8
[M+NH4]+	322.24892	195.6
[M+K]+	343.17826	174.5
[M+H-H2O]+	287.21236	167.6
[M+HCOO]-	349.21330	183.3
[M+CH3COO]-	363.22895	182.9
[M+Na-2H]-	325.18977	174.8
[M]+	304.21455	166.0
[M]-	304.21565	166.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.22238

174.2

[M+Na]+

327.20432

180.3

[M-H]-

303.20782

175.8

[M+NH4]+

322.24892

195.6

[M+K]+

343.17826

174.5

[M+H-H2O]+

287.21236

167.6

[M+HCOO]-

349.21330

183.3

[M+CH3COO]-

363.22895

182.9

[M+Na-2H]-

325.18977

174.8

[M]+

304.21455

166.0

[M]-

304.21565

166.0

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

78774-26-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe