PubChemLite - Hyrcanogenol (C23H32O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CCC5=C[C@H](CC[C@]35CO)O

InChI

InChI=1S/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10-11,16-19,24-25,27H,2-9,12-13H2,1H3/t16-,17+,18-,19+,21+,22+,23-/m0/s1

InChIKey

QHVJKHHDNXCKKX-ZXIOEMQNSA-N

Compound name

3-[(3S,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-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]+	389.23226	193.9
[M+Na]+	411.21420	199.1
[M-H]-	387.21770	198.5
[M+NH4]+	406.25880	214.2
[M+K]+	427.18814	193.6
[M+H-H2O]+	371.22224	188.9
[M+HCOO]-	433.22318	199.5
[M+CH3COO]-	447.23883	201.5
[M+Na-2H]-	409.19965	192.7
[M]+	388.22443	187.7
[M]-	388.22553	187.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.23226

193.9

[M+Na]+

411.21420

199.1

[M-H]-

387.21770

198.5

[M+NH4]+

406.25880

214.2

[M+K]+

427.18814

193.6

[M+H-H2O]+

371.22224

188.9

[M+HCOO]-

433.22318

199.5

[M+CH3COO]-

447.23883

201.5

[M+Na-2H]-

409.19965

192.7

[M]+

388.22443

187.7

[M]-

388.22553

187.7

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

Hyrcanogenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe