PubChemLite - 15-ebbct (C40H56O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C2OC2/C=C(/C=C/C=C(/C=C/C3=C(CCCC3(C)C)C)\C)\C)/C)/C

InChI

InChI=1S/C40H56O/c1-29(21-23-35-33(5)19-13-25-39(35,7)8)15-11-17-31(3)27-37-38(41-37)28-32(4)18-12-16-30(2)22-24-36-34(6)20-14-26-40(36,9)10/h11-12,15-18,21-24,27-28,37-38H,13-14,19-20,25-26H2,1-10H3/b17-11+,18-12+,23-21+,24-22+,29-15+,30-16+,31-27+,32-28+

InChIKey

AULCUSCIZQQSMU-WDJSDFAOSA-N

Compound name

2,3-bis[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane

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]+	553.44038	236.5
[M+Na]+	575.42232	246.5
[M+NH4]+	570.46692	243.5
[M+K]+	591.39626	235.4
[M-H]-	551.42582	247.5
[M+Na-2H]-	573.40777	241.8
[M]+	552.43255	242.3
[M]-	552.43365	242.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.44038

236.5

[M+Na]+

575.42232

246.5

[M+NH4]+

570.46692

243.5

[M+K]+

591.39626

235.4

[M-H]-

551.42582

247.5

[M+Na-2H]-

573.40777

241.8

[M]+

552.43255

242.3

[M]-

552.43365

242.3

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

15-ebbct

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe