PubChemLite - Dendalone 3-hydroxybutyrate (C30H46O5)

Structural Information

Molecular Formula

SMILES

CC(CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1(C(C(=CC4)C(=O)C)C=O)C)C)(C)C)C)O

InChI

InChI=1S/C30H46O5/c1-18(32)15-26(34)35-25-16-24-28(5)13-8-12-27(3,4)22(28)11-14-29(24,6)23-10-9-20(19(2)33)21(17-31)30(23,25)7/h9,17-18,21-25,32H,8,10-16H2,1-7H3/t18?,21?,22-,23-,24+,25+,28-,29-,30+/m0/s1

InChIKey

AEQPDNFDABVERI-LPYLKORRSA-N

Compound name

[(4aS,4bR,6R,6aS,10aS,10bR,12aS)-8-acetyl-7-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] 3-hydroxybutanoate

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]+	487.34181	216.2
[M+Na]+	509.32375	219.1
[M-H]-	485.32725	217.4
[M+NH4]+	504.36835	233.4
[M+K]+	525.29769	215.7
[M+H-H2O]+	469.33179	209.8
[M+HCOO]-	531.33273	217.1
[M+CH3COO]-	545.34838	243.4
[M+Na-2H]-	507.30920	213.0
[M]+	486.33398	213.4
[M]-	486.33508	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.34181

216.2

[M+Na]+

509.32375

219.1

[M-H]-

485.32725

217.4

[M+NH4]+

504.36835

233.4

[M+K]+

525.29769

215.7

[M+H-H2O]+

469.33179

209.8

[M+HCOO]-

531.33273

217.1

[M+CH3COO]-

545.34838

243.4

[M+Na-2H]-

507.30920

213.0

[M]+

486.33398

213.4

[M]-

486.33508

213.4

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

Dendalone 3-hydroxybutyrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe