Stellata-2,6,19-triene (C25H40)

Structural Information

Molecular Formula

SMILES

C/C/1=C\CC/C(=C/C[C@]2(CC[C@@H]3[C@H](CC[C@]3([C@@H]2CC1)C)C(=C)C)C)/C

InChI

InChI=1S/C25H40/c1-18(2)21-13-17-25(6)22(21)14-16-24(5)15-12-20(4)9-7-8-19(3)10-11-23(24)25/h8,12,21-23H,1,7,9-11,13-17H2,2-6H3/b19-8+,20-12+/t21-,22-,23-,24+,25-/m1/s1

InChIKey

JFQLHYSXZPELNV-LNYIGJDBSA-N

Compound name

(1R,3E,7E,11R,12R,15S,16R)-1,4,8,12-tetramethyl-15-prop-1-en-2-yltricyclo[9.7.0.012,16]octadeca-3,7-diene

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	188.5
[M+Na]+	363.302218	192.5
[M-H]-	339.305724	189.9
[M+NH4]+	358.346823	207.5
[M+K]+	379.276158	187.3
[M+H-H2O]+	323.310260	185.7
[M+HCOO]-	385.311201	199.0
[M+CH3COO]-	399.326851	212.7
[M+Na-2H]-	361.287666	184.0
[M]+	340.31245142	179.7
[M]-	340.31354858	179.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.320276

188.5

[M+Na]+

363.302218

192.5

[M-H]-

339.305724

189.9

[M+NH4]+

358.346823

207.5

[M+K]+

379.276158

187.3

[M+H-H2O]+

323.310260

185.7

[M+HCOO]-

385.311201

199.0

[M+CH3COO]-

399.326851

212.7

[M+Na-2H]-

361.287666

184.0

[M]+

340.31245142

179.7

[M]-

340.31354858

179.7

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

Stellata-2,6,19-triene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe