Schembl6424110 (C25H36O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)OC(=O)C(C)(C)C)/C)/C

InChI

InChI=1S/C25H36O3/c1-18(14-15-21-20(3)13-10-16-25(21,7)8)11-9-12-19(2)17-22(26)28-23(27)24(4,5)6/h9,11-12,14-15,17H,10,13,16H2,1-8H3/b12-9+,15-14+,18-11+,19-17+

InChIKey

JDDHKPUXAFLVMW-JPYACPPYSA-N

Compound name

2,2-dimethylpropanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

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]+	385.273726	193.8
[M+Na]+	407.255668	197.0
[M-H]-	383.259174	195.7
[M+NH4]+	402.300273	208.0
[M+K]+	423.229608	192.8
[M+H-H2O]+	367.263710	189.0
[M+HCOO]-	429.264651	206.7
[M+CH3COO]-	443.280301	221.9
[M+Na-2H]-	405.241116	188.8
[M]+	384.26590142	194.7
[M]-	384.26699858	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.273726

193.8

[M+Na]+

407.255668

197.0

[M-H]-

383.259174

195.7

[M+NH4]+

402.300273

208.0

[M+K]+

423.229608

192.8

[M+H-H2O]+

367.263710

189.0

[M+HCOO]-

429.264651

206.7

[M+CH3COO]-

443.280301

221.9

[M+Na-2H]-

405.241116

188.8

[M]+

384.26590142

194.7

[M]-

384.26699858

194.7

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

Schembl6424110

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe