PubChemLite - Dolichosterone (C28H46O5)

Structural Information

Molecular Formula

SMILES

CC(C)C(=C)C(C(C(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O

InChI

InChI=1S/C28H46O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14,16-21,23-26,30-33H,3,7-13H2,1-2,4-6H3

InChIKey

CYPKCRFYMBXYBU-UHFFFAOYSA-N

Compound name

17-(3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl)-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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]+	463.34181	215.8
[M+Na]+	485.32375	215.0
[M-H]-	461.32725	212.8
[M+NH4]+	480.36835	229.8
[M+K]+	501.29769	210.6
[M+H-H2O]+	445.33179	213.0
[M+HCOO]-	507.33273	211.4
[M+CH3COO]-	521.34838	235.4
[M+Na-2H]-	483.30920	205.2
[M]+	462.33398	206.5
[M]-	462.33508	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.34181

215.8

[M+Na]+

485.32375

215.0

[M-H]-

461.32725

212.8

[M+NH4]+

480.36835

229.8

[M+K]+

501.29769

210.6

[M+H-H2O]+

445.33179

213.0

[M+HCOO]-

507.33273

211.4

[M+CH3COO]-

521.34838

235.4

[M+Na-2H]-

483.30920

205.2

[M]+

462.33398

206.5

[M]-

462.33508

206.5

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

Dolichosterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe