PubChemLite - Schembl2840881 (C41H58O2)

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)C)OC)C)/C)/C

InChI

InChI=1S/C41H58O2/c1-30(18-14-20-32(3)22-24-38-34(5)26-36(42)28-40(38,7)8)16-12-13-17-31(2)19-15-21-33(4)23-25-39-35(6)27-37(43-11)29-41(39,9)10/h12-25,36-37,42H,26-29H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,30-16+,31-17+,32-20+,33-21+

InChIKey

CHXMWPSKJUTLIQ-DGBNVKNUSA-N

Compound name

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-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]+	583.45094	242.7
[M+Na]+	605.43288	243.0
[M-H]-	581.43638	244.4
[M+NH4]+	600.47748	250.4
[M+K]+	621.40682	232.6
[M+H-H2O]+	565.44092	236.8
[M+HCOO]-	627.44186	249.1
[M+CH3COO]-	641.45751	262.0
[M+Na-2H]-	603.41833	228.3
[M]+	582.44311	240.5
[M]-	582.44421	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.45094

242.7

[M+Na]+

605.43288

243.0

[M-H]-

581.43638

244.4

[M+NH4]+

600.47748

250.4

[M+K]+

621.40682

232.6

[M+H-H2O]+

565.44092

236.8

[M+HCOO]-

627.44186

249.1

[M+CH3COO]-

641.45751

262.0

[M+Na-2H]-

603.41833

228.3

[M]+

582.44311

240.5

[M]-

582.44421

240.5

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

Schembl2840881

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe