PubChemLite - Dihydrotachysterol3 (C27H46O)

Structural Information

Molecular Formula

SMILES

C[C@H]\1CC[C@@H](C/C1=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C)O

InChI

InChI=1S/C27H46O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19-21,24-26,28H,6-11,14-18H2,1-5H3/b22-12+,23-13+/t20-,21+,24-,25+,26-,27+/m0/s1

InChIKey

LAEKPCQYMVJVAK-PBWGLAFFSA-N

Compound name

(1S,3E,4S)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohexan-1-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]+	387.36214	206.0
[M+Na]+	409.34408	205.5
[M-H]-	385.34758	208.9
[M+NH4]+	404.38868	221.7
[M+K]+	425.31802	198.9
[M+H-H2O]+	369.35212	199.5
[M+HCOO]-	431.35306	213.1
[M+CH3COO]-	445.36871	223.4
[M+Na-2H]-	407.32953	196.1
[M]+	386.35431	197.4
[M]-	386.35541	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.36214

206.0

[M+Na]+

409.34408

205.5

[M-H]-

385.34758

208.9

[M+NH4]+

404.38868

221.7

[M+K]+

425.31802

198.9

[M+H-H2O]+

369.35212

199.5

[M+HCOO]-

431.35306

213.1

[M+CH3COO]-

445.36871

223.4

[M+Na-2H]-

407.32953

196.1

[M]+

386.35431

197.4

[M]-

386.35541

197.4

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

Dihydrotachysterol3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe