PubChemLite - Crobenetine (C25H33NO2)

Structural Information

Molecular Formula

SMILES

C[C@@H](CN1CC[C@]2(C3=C(C[C@@H]1C2(C)C)C(=CC=C3)O)C)OCC4=CC=CC=C4

InChI

InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23+,25-/m0/s1

InChIKey

VCCBCXVFGHTDQN-UODBTFMRSA-N

Compound name

(1S,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-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]+	380.25841	197.1
[M+Na]+	402.24035	210.6
[M+NH4]+	397.28495	208.8
[M+K]+	418.21429	197.5
[M-H]-	378.24385	201.3
[M+Na-2H]-	400.22580	203.8
[M]+	379.25058	200.7
[M]-	379.25168	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.25841

197.1

[M+Na]+

402.24035

210.6

[M+NH4]+

397.28495

208.8

[M+K]+

418.21429

197.5

[M-H]-

378.24385

201.3

[M+Na-2H]-

400.22580

203.8

[M]+

379.25058

200.7

[M]-

379.25168

200.7

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

Crobenetine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe