PubChemLite - 18-benzylideneyohimban-17-ol (C26H28N2O)

Structural Information

Molecular Formula

SMILES

C1CN2C[C@@H]3C/C(=C/C4=CC=CC=C4)/C(C[C@H]3C[C@H]2C5=C1C6=CC=CC=C6N5)O

InChI

InChI=1S/C26H28N2O/c29-25-15-18-14-24-26-22(21-8-4-5-9-23(21)27-26)10-11-28(24)16-20(18)13-19(25)12-17-6-2-1-3-7-17/h1-9,12,18,20,24-25,27,29H,10-11,13-16H2/b19-12-/t18-,20+,24+,25?/m1/s1

InChIKey

BRAKELMHNDSLJA-ZEMSXUJDSA-N

Compound name

(1S,15R,17Z,20R)-17-benzylidene-3,11,12,14,15,16,18,19,20,21-decahydro-1H-yohimban-18-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]+	385.22743	192.4
[M+Na]+	407.20937	197.3
[M-H]-	383.21287	195.6
[M+NH4]+	402.25397	204.9
[M+K]+	423.18331	187.1
[M+H-H2O]+	367.21741	181.5
[M+HCOO]-	429.21835	199.3
[M+CH3COO]-	443.23400	198.6
[M+Na-2H]-	405.19482	192.5
[M]+	384.21960	183.6
[M]-	384.22070	183.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.22743

192.4

[M+Na]+

407.20937

197.3

[M-H]-

383.21287

195.6

[M+NH4]+

402.25397

204.9

[M+K]+

423.18331

187.1

[M+H-H2O]+

367.21741

181.5

[M+HCOO]-

429.21835

199.3

[M+CH3COO]-

443.23400

198.6

[M+Na-2H]-

405.19482

192.5

[M]+

384.21960

183.6

[M]-

384.22070

183.6

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

18-benzylideneyohimban-17-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe