Schembl13766187 (C40H52O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC=C1O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=CCC2(C)C)O)C)\C)\C)/C)/C

InChI

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

InChIKey

PNLSIRAIRUYUEO-DKLMTRRASA-N

Compound name

5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,6,6-trimethylcyclohexa-1,3-dien-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,4,6-trimethylcyclohexa-1,5-dien-1-ol

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	238.4
[M+Na]+	587.385918	240.6
[M-H]-	563.389424	239.8
[M+NH4]+	582.430523	246.2
[M+K]+	603.359858	229.3
[M+H-H2O]+	547.393960	232.5
[M+HCOO]-	609.394901	246.5
[M+CH3COO]-	623.410551	256.1
[M+Na-2H]-	585.371366	225.5
[M]+	564.39615142	236.8
[M]-	564.39724858	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.403976

238.4

[M+Na]+

587.385918

240.6

[M-H]-

563.389424

239.8

[M+NH4]+

582.430523

246.2

[M+K]+

603.359858

229.3

[M+H-H2O]+

547.393960

232.5

[M+HCOO]-

609.394901

246.5

[M+CH3COO]-

623.410551

256.1

[M+Na-2H]-

585.371366

225.5

[M]+

564.39615142

236.8

[M]-

564.39724858

236.8

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

Schembl13766187

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe