Multiflorenol (C30H50O)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@@]3(C4=CC[C@@H]5[C@@]([C@H]4CC[C@]3([C@@H]1CC(CC2)(C)C)C)(CC[C@@H](C5(C)C)O)C)C

InChI

InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22-,23+,24-,27+,28+,29+,30-/m0/s1

InChIKey

ZDFUASMRJUVZJP-GIIHIBIBSA-N

Compound name

(3S,4aR,6aS,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-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]+	427.393446	206.3
[M+Na]+	449.375388	211.9
[M-H]-	425.378894	208.8
[M+NH4]+	444.419993	230.6
[M+K]+	465.349328	204.9
[M+H-H2O]+	409.383430	194.8
[M+HCOO]-	471.384371	205.8
[M+CH3COO]-	485.400021	211.9
[M+Na-2H]-	447.360836	206.1
[M]+	426.38562142	198.0
[M]-	426.38671858	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.393446

206.3

[M+Na]+

449.375388

211.9

[M-H]-

425.378894

208.8

[M+NH4]+

444.419993

230.6

[M+K]+

465.349328

204.9

[M+H-H2O]+

409.383430

194.8

[M+HCOO]-

471.384371

205.8

[M+CH3COO]-

485.400021

211.9

[M+Na-2H]-

447.360836

206.1

[M]+

426.38562142

198.0

[M]-

426.38671858

198.0

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

Multiflorenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe