[(5r,9s,13s,14s)-5-formyl-14-hydroxy-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate (C22H34O4)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@]1(CC23CCC4[C@](CCC[C@]4(C2CC[C@H]1C3)C)(C)C=O)O

InChI

InChI=1S/C22H34O4/c1-15(24)26-14-22(25)12-21-10-7-17-19(2,13-23)8-4-9-20(17,3)18(21)6-5-16(22)11-21/h13,16-18,25H,4-12,14H2,1-3H3/t16-,17?,18?,19-,20+,21?,22+/m0/s1

InChIKey

FCHGRGOUMXZTFS-QZRFJHGNSA-N

Compound name

[(5R,9S,13S,14S)-5-formyl-14-hydroxy-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate

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]+	363.252976	190.4
[M+Na]+	385.234918	194.9
[M-H]-	361.238424	192.0
[M+NH4]+	380.279523	214.6
[M+K]+	401.208858	189.9
[M+H-H2O]+	345.242960	184.5
[M+HCOO]-	407.243901	196.9
[M+CH3COO]-	421.259551	214.1
[M+Na-2H]-	383.220366	191.7
[M]+	362.24515142	186.7
[M]-	362.24624858	186.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.252976

190.4

[M+Na]+

385.234918

194.9

[M-H]-

361.238424

192.0

[M+NH4]+

380.279523

214.6

[M+K]+

401.208858

189.9

[M+H-H2O]+

345.242960

184.5

[M+HCOO]-

407.243901

196.9

[M+CH3COO]-

421.259551

214.1

[M+Na-2H]-

383.220366

191.7

[M]+

362.24515142

186.7

[M]-

362.24624858

186.7

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

[(5r,9s,13s,14s)-5-formyl-14-hydroxy-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe