PubChemLite - Schembl2833206 (C40H54O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\CO)/C=C/C=C(C)C)/C)/C

InChI

InChI=1S/C40H54O/c1-32(2)17-12-26-38(31-41)27-15-24-35(5)22-13-20-33(3)18-10-11-19-34(4)21-14-23-36(6)28-29-39-37(7)25-16-30-40(39,8)9/h10-15,17-24,26-29,41H,16,25,30-31H2,1-9H3/b11-10+,20-13+,21-14+,24-15+,26-12+,29-28+,33-18+,34-19+,35-22+,36-23+,38-27-

InChIKey

KOOCNDCXBAIOHI-QTYVSJNWSA-N

Compound name

(2Z,4E,6E,8E,10E,12E,14E,16E,18E,20E)-6,10,15,19-tetramethyl-2-[(1E)-4-methylpenta-1,3-dienyl]-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaen-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]+	551.42478	242.1
[M+Na]+	573.40672	240.1
[M-H]-	549.41022	227.9
[M+NH4]+	568.45132	238.7
[M+K]+	589.38066	227.3
[M+H-H2O]+	533.41476	236.0
[M+HCOO]-	595.41570	237.8
[M+CH3COO]-	609.43135	253.1
[M+Na-2H]-	571.39217	226.0
[M]+	550.41695	238.2
[M]-	550.41805	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.42478

242.1

[M+Na]+

573.40672

240.1

[M-H]-

549.41022

227.9

[M+NH4]+

568.45132

238.7

[M+K]+

589.38066

227.3

[M+H-H2O]+

533.41476

236.0

[M+HCOO]-

595.41570

237.8

[M+CH3COO]-

609.43135

253.1

[M+Na-2H]-

571.39217

226.0

[M]+

550.41695

238.2

[M]-

550.41805

238.2

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

Schembl2833206

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe