Schembl2840853 (C40H52O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(CC1)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(C=CC(=O)C2(C)C)C)/C)/C

InChI

InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-25-35-33(5)23-27-37(41)39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-26-36-34(6)24-28-38(42)40(36,9)10/h11-23,25-27,38,42H,24,28H2,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+

InChIKey

MEGJFBMZAFAOIJ-RIRRTMASSA-N

Compound name

5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohexa-2,4-dien-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]+	565.403976	235.7
[M+Na]+	587.385918	237.7
[M-H]-	563.389424	238.1
[M+NH4]+	582.430523	244.1
[M+K]+	603.359858	226.7
[M+H-H2O]+	547.393960	229.8
[M+HCOO]-	609.394901	244.1
[M+CH3COO]-	623.410551	258.0
[M+Na-2H]-	585.371366	222.7
[M]+	564.39615142	233.9
[M]-	564.39724858	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.403976

235.7

[M+Na]+

587.385918

237.7

[M-H]-

563.389424

238.1

[M+NH4]+

582.430523

244.1

[M+K]+

603.359858

226.7

[M+H-H2O]+

547.393960

229.8

[M+HCOO]-

609.394901

244.1

[M+CH3COO]-

623.410551

258.0

[M+Na-2H]-

585.371366

222.7

[M]+

564.39615142

233.9

[M]-

564.39724858

233.9

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

Schembl2840853

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe