PubChemLite - Flavochrome (C40H56O)

Structural Information

Molecular Formula

SMILES

CC1=CCCC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C2C=C3C(CCCC3(O2)C)(C)C)/C)/C)(C)C

InChI

InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-25,29,35-36H,15-16,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+

InChIKey

QWVMSYBGKWZIIE-FZKBJVJCSA-N

Compound name

4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohex-2-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran

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	246.3
[M+Na]+	575.42232	252.4
[M+NH4]+	570.46692	254.0
[M+K]+	591.39626	239.3
[M-H]-	551.42582	248.4
[M+Na-2H]-	573.40777	247.4
[M]+	552.43255	247.8
[M]-	552.43365	247.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.44038

246.3

[M+Na]+

575.42232

252.4

[M+NH4]+

570.46692

254.0

[M+K]+

591.39626

239.3

[M-H]-

551.42582

248.4

[M+Na-2H]-

573.40777

247.4

[M]+

552.43255

247.8

[M]-

552.43365

247.8

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

Flavochrome

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe