Astellifadiene (C25H40)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H40/c1-17(2)20-8-12-24(5)13-14-25(6)16-19-15-23(4,10-7-18(19)3)11-9-21(25)22(20)24/h9,18-20,22H,1,7-8,10-16H2,2-6H3/b21-9-/t18-,19-,20+,22-,23-,24-,25+/m0/s1

InChIKey

PKKHDWUOTCTVFH-UWLZFXEESA-N

Compound name

(1S,3R,6S,9S,10R,11Z,14R,17S)-3,6,14,17-tetramethyl-9-prop-1-en-2-yltetracyclo[12.3.1.03,11.06,10]octadec-11-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]+	341.320276	209.2
[M+Na]+	363.302218	212.5
[M-H]-	339.305724	210.1
[M+NH4]+	358.346823	219.7
[M+K]+	379.276158	209.6
[M+H-H2O]+	323.310260	203.9
[M+HCOO]-	385.311201	211.1
[M+CH3COO]-	399.326851	209.9
[M+Na-2H]-	361.287666	202.3
[M]+	340.31245142	205.1
[M]-	340.31354858	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.320276

209.2

[M+Na]+

363.302218

212.5

[M-H]-

339.305724

210.1

[M+NH4]+

358.346823

219.7

[M+K]+

379.276158

209.6

[M+H-H2O]+

323.310260

203.9

[M+HCOO]-

385.311201

211.1

[M+CH3COO]-

399.326851

209.9

[M+Na-2H]-

361.287666

202.3

[M]+

340.31245142

205.1

[M]-

340.31354858

205.1

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

Astellifadiene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe