Thalianol epoxide (C30H50O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CC/C=C(\C)/CCC1C(O1)(C)C)[C@]2(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C

InChI

InChI=1S/C30H50O2/c1-20(12-15-26-28(5,6)32-26)10-9-11-21(2)29(7)18-16-23-22(29)13-14-24-27(3,4)25(31)17-19-30(23,24)8/h10,21,24-26,31H,9,11-19H2,1-8H3/b20-10+/t21-,24+,25+,26?,29-,30-/m1/s1

InChIKey

XKTXMMLYQVPCBO-JJDXWHOQSA-N

Compound name

(3R,5aR,7S,9aS)-3-[(E,2R)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-yl]-3,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-7-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]+	443.388346	206.1
[M+Na]+	465.370288	211.3
[M-H]-	441.373794	212.0
[M+NH4]+	460.414893	220.6
[M+K]+	481.344228	208.7
[M+H-H2O]+	425.378330	202.7
[M+HCOO]-	487.379271	211.0
[M+CH3COO]-	501.394921	236.3
[M+Na-2H]-	463.355736	202.6
[M]+	442.38052142	209.2
[M]-	442.38161858	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.388346

206.1

[M+Na]+

465.370288

211.3

[M-H]-

441.373794

212.0

[M+NH4]+

460.414893

220.6

[M+K]+

481.344228

208.7

[M+H-H2O]+

425.378330

202.7

[M+HCOO]-

487.379271

211.0

[M+CH3COO]-

501.394921

236.3

[M+Na-2H]-

463.355736

202.6

[M]+

442.38052142

209.2

[M]-

442.38161858

209.2

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

Thalianol epoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe