PubChemLite - Hydroxymethyl(tetramethyl)[?]ol (C23H38O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H38O4/c1-19(2)26-14-20(3)17-6-5-15-11-16-12-22(15,9-10-23(16,25)13-24)21(17,4)8-7-18(20)27-19/h15-18,24-25H,5-14H2,1-4H3/t15-,16+,17-,18+,20-,21-,22?,23-/m0/s1

InChIKey

POOCFISONDQNON-KABCASSPSA-N

Compound name

(2S,5R,10R,11R,14S,16R,17R)-17-(hydroxymethyl)-2,7,7,10-tetramethyl-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]+	379.28428	190.4
[M+Na]+	401.26622	195.7
[M-H]-	377.26972	192.7
[M+NH4]+	396.31082	213.4
[M+K]+	417.24016	192.1
[M+H-H2O]+	361.27426	182.8
[M+HCOO]-	423.27520	190.4
[M+CH3COO]-	437.29085	197.4
[M+Na-2H]-	399.25167	193.8
[M]+	378.27645	185.6
[M]-	378.27755	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.28428

190.4

[M+Na]+

401.26622

195.7

[M-H]-

377.26972

192.7

[M+NH4]+

396.31082

213.4

[M+K]+

417.24016

192.1

[M+H-H2O]+

361.27426

182.8

[M+HCOO]-

423.27520

190.4

[M+CH3COO]-

437.29085

197.4

[M+Na-2H]-

399.25167

193.8

[M]+

378.27645

185.6

[M]-

378.27755

185.6

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

Hydroxymethyl(tetramethyl)[?]ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe