PubChemLite - Cyclic archaeol with two cyclopentane rings (C43H82O3)

Structural Information

Molecular Formula

SMILES

CC1CCCC(C2CCC(C2)CCCC(CCOCC(OCCC(CCCC3CCC(C3)C(CCCC(CC1)C)C)C)CO)C)C

InChI

InChI=1S/C43H82O3/c1-33-11-7-15-37(5)41-23-21-39(29-41)17-9-13-35(3)25-27-45-32-43(31-44)46-28-26-36(4)14-10-18-40-22-24-42(30-40)38(6)16-8-12-34(2)20-19-33/h33-44H,7-32H2,1-6H3

InChIKey

LMEWIABRDLRKLV-UHFFFAOYSA-N

Compound name

(2,6,9,13,21,30-hexamethyl-24,27-dioxatricyclo[32.2.1.114,17]octatriacontan-25-yl)methanol

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]+	647.63368	260.6
[M+Na]+	669.61562	251.9
[M-H]-	645.61912	261.6
[M+NH4]+	664.66022	260.4
[M+K]+	685.58956	248.8
[M+H-H2O]+	629.62366	261.3
[M+HCOO]-	691.62460	251.6
[M+CH3COO]-	705.64025	257.3
[M+Na-2H]-	667.60107	239.6
[M]+	646.62585	239.7
[M]-	646.62695	239.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.63368

260.6

[M+Na]+

669.61562

251.9

[M-H]-

645.61912

261.6

[M+NH4]+

664.66022

260.4

[M+K]+

685.58956

248.8

[M+H-H2O]+

629.62366

261.3

[M+HCOO]-

691.62460

251.6

[M+CH3COO]-

705.64025

257.3

[M+Na-2H]-

667.60107

239.6

[M]+

646.62585

239.7

[M]-

646.62695

239.7

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

Cyclic archaeol with two cyclopentane rings

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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