PubChemLite - Boviquinone 4 (C26H36O4)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=O)C=C(C1=O)O)O)/C)/C)/C)C

InChI

InChI=1S/C26H36O4/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-22-25(29)23(27)17-24(28)26(22)30/h9,11,13,15,17,27,30H,6-8,10,12,14,16H2,1-5H3/b19-11+,20-13+,21-15+

InChIKey

FXIRKSMTDSBFCE-YKBIRWAZSA-N

Compound name

2,5-dihydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-2,5-diene-1,4-dione

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]+	413.26863	206.3
[M+Na]+	435.25057	213.3
[M+NH4]+	430.29517	208.4
[M+K]+	451.22451	207.8
[M-H]-	411.25407	203.6
[M+Na-2H]-	433.23602	203.9
[M]+	412.26080	205.9
[M]-	412.26190	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.26863

206.3

[M+Na]+

435.25057

213.3

[M+NH4]+

430.29517

208.4

[M+K]+

451.22451

207.8

[M-H]-

411.25407

203.6

[M+Na-2H]-

433.23602

203.9

[M]+

412.26080

205.9

[M]-

412.26190

205.9

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

Boviquinone 4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe