PubChemLite - 3beta,5beta-ketotriol (C27H44O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)O

InChI

InChI=1S/C27H44O4/c1-17(7-6-11-24(2,3)30)19-10-14-27(31)21-16-23(29)22-15-18(28)8-12-25(22,4)20(21)9-13-26(19,27)5/h16-20,22,28,30-31H,6-15H2,1-5H3/t17-,18+,19-,20+,22+,25-,26-,27-/m1/s1

InChIKey

CRCTVUFFBCIURJ-DJHAZVFJSA-N

Compound name

(3S,5R,9R,10R,13R,14S,17R)-3,14-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-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]+	433.33125	211.3
[M+Na]+	455.31319	214.2
[M-H]-	431.31669	210.6
[M+NH4]+	450.35779	229.7
[M+K]+	471.28713	208.3
[M+H-H2O]+	415.32123	207.1
[M+HCOO]-	477.32217	212.5
[M+CH3COO]-	491.33782	227.2
[M+Na-2H]-	453.29864	209.4
[M]+	432.32342	206.1
[M]-	432.32452	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.33125

211.3

[M+Na]+

455.31319

214.2

[M-H]-

431.31669

210.6

[M+NH4]+

450.35779

229.7

[M+K]+

471.28713

208.3

[M+H-H2O]+

415.32123

207.1

[M+HCOO]-

477.32217

212.5

[M+CH3COO]-

491.33782

227.2

[M+Na-2H]-

453.29864

209.4

[M]+

432.32342

206.1

[M]-

432.32452

206.1

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

3beta,5beta-ketotriol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe