PubChemLite - (-)-astellatene (C25H40)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]23[C@@H](CC[C@@H]2[C@@]4([C@H]1C[C@@]5(CC[C@H]([C@H]5C4)C(C)C)C)C3=C)C

InChI

InChI=1S/C25H40/c1-15(2)19-10-11-23(6)13-20-16(3)9-12-24-17(4)7-8-22(24)25(20,18(24)5)14-21(19)23/h15-17,19-22H,5,7-14H2,1-4,6H3/t16-,17-,19+,20+,21-,22+,23+,24+,25-/m1/s1

InChIKey

BNWVWSCWYORWIG-YAOPJMOGSA-N

Compound name

(1R,3R,4S,7S,9S,10R,13R,14R,17S)-7,10,14-trimethyl-18-methylidene-4-propan-2-ylpentacyclo[11.4.1.01,9.03,7.013,17]octadecane

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]+	341.32028	206.8
[M+Na]+	363.30222	213.7
[M-H]-	339.30572	213.5
[M+NH4]+	358.34682	225.5
[M+K]+	379.27616	200.6
[M+H-H2O]+	323.31026	203.9
[M+HCOO]-	385.31120	211.4
[M+CH3COO]-	399.32685	212.8
[M+Na-2H]-	361.28767	202.9
[M]+	340.31245	208.3
[M]-	340.31355	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.32028

206.8

[M+Na]+

363.30222

213.7

[M-H]-

339.30572

213.5

[M+NH4]+

358.34682

225.5

[M+K]+

379.27616

200.6

[M+H-H2O]+

323.31026

203.9

[M+HCOO]-

385.31120

211.4

[M+CH3COO]-

399.32685

212.8

[M+Na-2H]-

361.28767

202.9

[M]+

340.31245

208.3

[M]-

340.31355

208.3

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

(-)-astellatene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe