PubChemLite - Epishionol (C30H52O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H52O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22-25,31H,9,11-20H2,1-8H3/t22-,23-,24+,25-,26+,27-,28+,29-,30+/m0/s1

InChIKey

OFUVHSXRLXXCMT-URHVABELSA-N

Compound name

(1R,2S,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-2,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol

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]+	429.40910	208.6
[M+Na]+	451.39104	211.7
[M-H]-	427.39454	209.8
[M+NH4]+	446.43564	230.4
[M+K]+	467.36498	205.2
[M+H-H2O]+	411.39908	200.5
[M+HCOO]-	473.40002	209.3
[M+CH3COO]-	487.41567	233.3
[M+Na-2H]-	449.37649	206.0
[M]+	428.40127	200.7
[M]-	428.40237	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.40910

208.6

[M+Na]+

451.39104

211.7

[M-H]-

427.39454

209.8

[M+NH4]+

446.43564

230.4

[M+K]+

467.36498

205.2

[M+H-H2O]+

411.39908

200.5

[M+HCOO]-

473.40002

209.3

[M+CH3COO]-

487.41567

233.3

[M+Na-2H]-

449.37649

206.0

[M]+

428.40127

200.7

[M]-

428.40237

200.7

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

Epishionol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe