2alpha-hydroxyismotiol-19-one (C30H48O3)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CC(=O)[C@@H]2[C@@]1(CC[C@]3([C@]2(CCC4=C3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C)C

InChI

InChI=1S/C30H48O3/c1-17(2)20-15-21(31)24-27(20,5)13-14-29(7)19-9-10-23-26(3,4)25(33)22(32)16-28(23,6)18(19)11-12-30(24,29)8/h17,20,22-25,32-33H,9-16H2,1-8H3/t20-,22-,23+,24-,25+,27-,28-,29-,30+/m1/s1

InChIKey

LZDDGYHUNCWDEN-LQRXHHGVSA-N

Compound name

(3R,3aR,5aS,7aR,9R,10R,11aS,13aS,13bR)-9,10-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13b-dodecahydro-2H-cyclopenta[a]chrysen-1-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	212.1
[M+Na]+	479.349568	218.4
[M-H]-	455.353074	213.9
[M+NH4]+	474.394173	235.3
[M+K]+	495.323508	211.2
[M+H-H2O]+	439.357610	205.7
[M+HCOO]-	501.358551	211.7
[M+CH3COO]-	515.374201	217.9
[M+Na-2H]-	477.335016	208.6
[M]+	456.35980142	206.5
[M]-	456.36089858	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.367626

212.1

[M+Na]+

479.349568

218.4

[M-H]-

455.353074

213.9

[M+NH4]+

474.394173

235.3

[M+K]+

495.323508

211.2

[M+H-H2O]+

439.357610

205.7

[M+HCOO]-

501.358551

211.7

[M+CH3COO]-

515.374201

217.9

[M+Na-2H]-

477.335016

208.6

[M]+

456.35980142

206.5

[M]-

456.36089858

206.5

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

2alpha-hydroxyismotiol-19-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe