PubChemLite - Variecoladiene (C25H40)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@@H]/2[C@H]1C[C@]3(CC[C@@]4(CC[C@@H]([C@H]4[C@@H]3C/C=C2/C)C(=C)C)C)C

InChI

InChI=1S/C25H40/c1-16(2)19-11-12-24(5)13-14-25(6)15-21-18(4)7-9-20(21)17(3)8-10-22(25)23(19)24/h8,18-23H,1,7,9-15H2,2-6H3/b17-8-/t18-,19+,20-,21-,22-,23-,24-,25+/m0/s1

InChIKey

KSXPRRSHHYDZBU-PTQXHSCKSA-N

Compound name

(1R,3S,4S,7R,8Z,11S,12S,13S,16S)-1,4,8,16-tetramethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-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	207.3
[M+Na]+	363.30222	210.8
[M-H]-	339.30572	209.2
[M+NH4]+	358.34682	217.7
[M+K]+	379.27616	208.0
[M+H-H2O]+	323.31026	202.8
[M+HCOO]-	385.31120	210.5
[M+CH3COO]-	399.32685	208.5
[M+Na-2H]-	361.28767	199.0
[M]+	340.31245	203.6
[M]-	340.31355	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.32028

207.3

[M+Na]+

363.30222

210.8

[M-H]-

339.30572

209.2

[M+NH4]+

358.34682

217.7

[M+K]+

379.27616

208.0

[M+H-H2O]+

323.31026

202.8

[M+HCOO]-

385.31120

210.5

[M+CH3COO]-

399.32685

208.5

[M+Na-2H]-

361.28767

199.0

[M]+

340.31245

203.6

[M]-

340.31355

203.6

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

Variecoladiene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe