PubChemLite - (+)-quiannulatene (C25H40)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@]23[C@H]1CC[C@]2(C(=C4[C@@H]3C[C@@H]5[C@@H](CC[C@]5(C4)C)C(C)C)C)C

InChI

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

InChIKey

KZVSASHATZZHHJ-SBISLLLRSA-N

Compound name

(1S,2R,5R,6S,9R,13S,16S,17R)-5,9,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene

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	194.7
[M+Na]+	363.30222	201.3
[M-H]-	339.30572	201.8
[M+NH4]+	358.34682	224.7
[M+K]+	379.27616	193.6
[M+H-H2O]+	323.31026	191.1
[M+HCOO]-	385.31120	206.2
[M+CH3COO]-	399.32685	204.3
[M+Na-2H]-	361.28767	186.6
[M]+	340.31245	191.4
[M]-	340.31355	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.32028

194.7

[M+Na]+

363.30222

201.3

[M-H]-

339.30572

201.8

[M+NH4]+

358.34682

224.7

[M+K]+

379.27616

193.6

[M+H-H2O]+

323.31026

191.1

[M+HCOO]-

385.31120

206.2

[M+CH3COO]-

399.32685

204.3

[M+Na-2H]-

361.28767

186.6

[M]+

340.31245

191.4

[M]-

340.31355

191.4

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

(+)-quiannulatene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe