PubChemLite - Pentamethyl[?]ol (C23H38O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H]3[C@]([C@@H]1CC[C@@H]4C25CC[C@@]([C@H](C4)C5)(C)O)(COC(O3)(C)C)C

InChI

InChI=1S/C23H38O3/c1-19(2)25-14-20(3)17-7-6-15-12-16-13-23(15,11-10-22(16,5)24)21(17,4)9-8-18(20)26-19/h15-18,24H,6-14H2,1-5H3/t15-,16+,17-,18+,20-,21-,22+,23?/m0/s1

InChIKey

NANZNRCLDRCRNT-ICRBIHQNSA-N

Compound name

(2S,5R,10R,11R,14S,16R,17R)-2,7,7,10,17-pentamethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-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]+	363.28938	186.2
[M+Na]+	385.27132	192.0
[M-H]-	361.27482	189.9
[M+NH4]+	380.31592	210.6
[M+K]+	401.24526	188.4
[M+H-H2O]+	345.27936	178.0
[M+HCOO]-	407.28030	187.7
[M+CH3COO]-	421.29595	194.0
[M+Na-2H]-	383.25677	189.4
[M]+	362.28155	181.3
[M]-	362.28265	181.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.28938

186.2

[M+Na]+

385.27132

192.0

[M-H]-

361.27482

189.9

[M+NH4]+

380.31592

210.6

[M+K]+

401.24526

188.4

[M+H-H2O]+

345.27936

178.0

[M+HCOO]-

407.28030

187.7

[M+CH3COO]-

421.29595

194.0

[M+Na-2H]-

383.25677

189.4

[M]+

362.28155

181.3

[M]-

362.28265

181.3

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

Pentamethyl[?]ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe