PubChemLite - Rockogenin (C27H44O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3([C@@H](C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1

InChI

InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,23-,24+,25+,26-,27-/m1/s1

InChIKey

BQNMOLSYHYSCMS-TUUYSWIFSA-N

Compound name

(1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,16-diol

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]+	433.33125	208.3
[M+Na]+	455.31319	211.8
[M-H]-	431.31669	212.9
[M+NH4]+	450.35779	227.5
[M+K]+	471.28713	206.4
[M+H-H2O]+	415.32123	202.2
[M+HCOO]-	477.32217	205.9
[M+CH3COO]-	491.33782	213.7
[M+Na-2H]-	453.29864	202.6
[M]+	432.32342	198.9
[M]-	432.32452	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.33125

208.3

[M+Na]+

455.31319

211.8

[M-H]-

431.31669

212.9

[M+NH4]+

450.35779

227.5

[M+K]+

471.28713

206.4

[M+H-H2O]+

415.32123

202.2

[M+HCOO]-

477.32217

205.9

[M+CH3COO]-

491.33782

213.7

[M+Na-2H]-

453.29864

202.6

[M]+

432.32342

198.9

[M]-

432.32452

198.9

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

Rockogenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe