PubChemLite - Alpha-trichechol (C27H48O5)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)(CO)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

InChI

InChI=1S/C27H48O5/c1-16(6-5-11-25(2,32)15-28)18-7-8-19-22-20(10-13-26(18,19)3)27(4)12-9-17(29)14-21(27)23(30)24(22)31/h16-24,28-32H,5-15H2,1-4H3/t16-,17-,18-,19+,20+,21+,22+,23+,24+,25?,26-,27-/m1/s1

InChIKey

WLAXYIXLDQTVJE-JGXBBTQFSA-N

Compound name

(3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol

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]+	453.35748	216.7
[M+Na]+	475.33942	216.9
[M-H]-	451.34292	212.7
[M+NH4]+	470.38402	231.0
[M+K]+	491.31336	211.3
[M+H-H2O]+	435.34746	213.4
[M+HCOO]-	497.34840	213.3
[M+CH3COO]-	511.36405	228.3
[M+Na-2H]-	473.32487	212.0
[M]+	452.34965	208.8
[M]-	452.35075	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.35748

216.7

[M+Na]+

475.33942

216.9

[M-H]-

451.34292

212.7

[M+NH4]+

470.38402

231.0

[M+K]+

491.31336

211.3

[M+H-H2O]+

435.34746

213.4

[M+HCOO]-

497.34840

213.3

[M+CH3COO]-

511.36405

228.3

[M+Na-2H]-

473.32487

212.0

[M]+

452.34965

208.8

[M]-

452.35075

208.8

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

Alpha-trichechol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe