PubChemLite - Cedryl acetate (C17H28O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@H]2[C@]13CC[C@@]([C@H](C3)C2(C)C)(C)OC(=O)C

InChI

InChI=1S/C17H28O2/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13+,14-,16-,17+/m1/s1

InChIKey

HQKQRXZEXPXXIG-DTWJZALFSA-N

Compound name

[(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 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]+	265.21620	164.2
[M+Na]+	287.19814	171.7
[M+NH4]+	282.24274	177.4
[M+K]+	303.17208	163.8
[M-H]-	263.20164	164.9
[M+Na-2H]-	285.18359	167.6
[M]+	264.20837	165.7
[M]-	264.20947	165.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

265.21620

164.2

[M+Na]+

287.19814

171.7

[M+NH4]+

282.24274

177.4

[M+K]+

303.17208

163.8

[M-H]-

263.20164

164.9

[M+Na-2H]-

285.18359

167.6

[M]+

264.20837

165.7

[M]-

264.20947

165.7

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

Cedryl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe