Cp55940 (C24H40O3)

Structural Information

Molecular Formula

SMILES

CCCCCCC(C)(C)C1=CC(=C(C=C1)[C@@H]2C[C@@H](CC[C@H]2CCCO)O)O

InChI

InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1

InChIKey

YNZFFALZMRAPHQ-SYYKKAFVSA-N

Compound name

2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol

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]+	377.305036	198.6
[M+Na]+	399.286978	200.3
[M-H]-	375.290484	199.4
[M+NH4]+	394.331583	208.9
[M+K]+	415.260918	194.7
[M+H-H2O]+	359.295020	191.3
[M+HCOO]-	421.295961	209.6
[M+CH3COO]-	435.311611	216.9
[M+Na-2H]-	397.272426	195.3
[M]+	376.29721142	196.8
[M]-	376.29830858	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.305036

198.6

[M+Na]+

399.286978

200.3

[M-H]-

375.290484

199.4

[M+NH4]+

394.331583

208.9

[M+K]+

415.260918

194.7

[M+H-H2O]+

359.295020

191.3

[M+HCOO]-

421.295961

209.6

[M+CH3COO]-

435.311611

216.9

[M+Na-2H]-

397.272426

195.3

[M]+

376.29721142

196.8

[M]-

376.29830858

196.8

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

Cp55940

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe