PubChemLite - 82543-17-7 (C24H34O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C[C@]1([C@@H]3C[C@@H]3[C@@H]4[C@@H]2CC[C@]5([C@H]4[C@@H]6C[C@@H]6[C@]5(C#CCO)O)C)O)O

InChI

InChI=1S/C24H34O4/c1-21-7-4-13(26)12-24(21,28)17-10-14(17)19-16(21)5-8-22(2)20(19)15-11-18(15)23(22,27)6-3-9-25/h13-20,25-28H,4-5,7-12H2,1-2H3/t13-,14-,15+,16-,17+,18-,19+,20-,21+,22-,23-,24+/m0/s1

InChIKey

AEKIUMMMGNCKSL-FQKVVJEISA-N

Compound name

(1R,2R,4R,5R,7S,10R,11S,14S,15S,16S,18S,19S)-15-(3-hydroxyprop-1-ynyl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7,15-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]+	387.25298	193.2
[M+Na]+	409.23492	211.5
[M-H]-	385.23842	197.2
[M+NH4]+	404.27952	206.9
[M+K]+	425.20886	195.8
[M+H-H2O]+	369.24296	192.6
[M+HCOO]-	431.24390	191.2
[M+CH3COO]-	445.25955	200.2
[M+Na-2H]-	407.22037	195.5
[M]+	386.24515	193.4
[M]-	386.24625	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.25298

193.2

[M+Na]+

409.23492

211.5

[M-H]-

385.23842

197.2

[M+NH4]+

404.27952

206.9

[M+K]+

425.20886

195.8

[M+H-H2O]+

369.24296

192.6

[M+HCOO]-

431.24390

191.2

[M+CH3COO]-

445.25955

200.2

[M+Na-2H]-

407.22037

195.5

[M]+

386.24515

193.4

[M]-

386.24625

193.4

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

82543-17-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe