PubChemLite - Capsochrome (C40H56O4)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(\C)/C1C=C2C(CC(CC2(O1)C)O)(C)C)/C=C\C=C(/C)\C=C/C=C(/C)\C=C\C(=O)C3(CC(CC3(C)C)O)C

InChI

InChI=1S/C40H56O4/c1-28(15-11-12-20-31(4)34-23-35-37(5,6)24-32(41)27-40(35,10)44-34)16-13-17-29(2)18-14-19-30(3)21-22-36(43)39(9)26-33(42)25-38(39,7)8/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,16-13-,18-14-,22-21+,28-15+,29-17+,30-19-,31-20-

InChIKey

PLVBBQBJTBWTDY-XGNSBGGRSA-N

Compound name

(2E,4Z,6Z,8E,10Z,12E,14E,16Z)-17-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,12-trimethyloctadeca-2,4,6,8,10,12,14,16-octaen-1-one

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]+	601.42513	246.6
[M+Na]+	623.40707	248.1
[M+NH4]+	618.45167	252.5
[M+K]+	639.38101	239.4
[M-H]-	599.41057	244.8
[M+Na-2H]-	621.39252	245.6
[M]+	600.41730	246.1
[M]-	600.41840	246.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.42513

246.6

[M+Na]+

623.40707

248.1

[M+NH4]+

618.45167

252.5

[M+K]+

639.38101

239.4

[M-H]-

599.41057

244.8

[M+Na-2H]-

621.39252

245.6

[M]+

600.41730

246.1

[M]-

600.41840

246.1

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

Capsochrome

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe