Thailandiol (C30H48O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@@H](C5(C)C)O)O)C)C

InChI

InChI=1S/C30H48O3/c1-18(2)14-20(31)15-19(3)21-10-11-28(7)23-9-8-22-26(4,5)24(32)16-25(33)30(22)17-29(23,30)13-12-27(21,28)6/h14,19,21-25,32-33H,8-13,15-17H2,1-7H3/t19-,21-,22+,23+,24+,25+,27-,28+,29+,30-/m1/s1

InChIKey

ZZYMHGCHGDEWKR-LBVFNNMGSA-N

Compound name

(6R)-6-[(1S,3S,4S,6S,8S,11S,12S,15R,16R)-4,6-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-en-4-one

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]+	457.367626	209.9
[M+Na]+	479.349568	214.2
[M-H]-	455.353074	212.6
[M+NH4]+	474.394173	226.6
[M+K]+	495.323508	210.4
[M+H-H2O]+	439.357610	207.1
[M+HCOO]-	501.358551	208.4
[M+CH3COO]-	515.374201	236.4
[M+Na-2H]-	477.335016	205.6
[M]+	456.35980142	208.6
[M]-	456.36089858	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.367626

209.9

[M+Na]+

479.349568

214.2

[M-H]-

455.353074

212.6

[M+NH4]+

474.394173

226.6

[M+K]+

495.323508

210.4

[M+H-H2O]+

439.357610

207.1

[M+HCOO]-

501.358551

208.4

[M+CH3COO]-

515.374201

236.4

[M+Na-2H]-

477.335016

205.6

[M]+

456.35980142

208.6

[M]-

456.36089858

208.6

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

Thailandiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe