PubChemLite - Schembl2837695 (C40H56O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2(C(CC(CC2(C)O)O)(C)C)O)/C)/C

InChI

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

InChIKey

ZEXQVPRPMQVOFT-RQCOEWNJSA-N

Compound name

1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,6,6-trimethylcyclohexane-1,2,4-triol

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	230.4
[M+Na]+	623.40707	234.5
[M+NH4]+	618.45167	232.3
[M+K]+	639.38101	220.1
[M-H]-	599.41057	220.3
[M+Na-2H]-	621.39252	229.2
[M]+	600.41730	227.2
[M]-	600.41840	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.42513

230.4

[M+Na]+

623.40707

234.5

[M+NH4]+

618.45167

232.3

[M+K]+

639.38101

220.1

[M-H]-

599.41057

220.3

[M+Na-2H]-

621.39252

229.2

[M]+

600.41730

227.2

[M]-

600.41840

227.2

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

Schembl2837695

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe