Yohimban-17-ol, 18-benzylidene- (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]+	385.227426	192.4
[M+Na]+	407.209368	197.3
[M-H]-	383.212874	195.6
[M+NH4]+	402.253973	204.9
[M+K]+	423.183308	187.1
[M+H-H2O]+	367.217410	181.5
[M+HCOO]-	429.218351	199.3
[M+CH3COO]-	443.234001	198.6
[M+Na-2H]-	405.194816	192.5
[M]+	384.21960142	183.6
[M]-	384.22069858	183.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.227426

192.4

[M+Na]+

407.209368

197.3

[M-H]-

383.212874

195.6

[M+NH4]+

402.253973

204.9

[M+K]+

423.183308

187.1

[M+H-H2O]+

367.217410

181.5

[M+HCOO]-

429.218351

199.3

[M+CH3COO]-

443.234001

198.6

[M+Na-2H]-

405.194816

192.5

[M]+

384.21960142

183.6

[M]-

384.22069858

183.6

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

Yohimban-17-ol, 18-benzylidene-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe