PubChemLite - Schembl2837693 (C40H54O2)

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/C=C(/CCC=C(C)C)\C=O)/C)/C

InChI

InChI=1S/C40H54O2/c1-31(2)16-12-24-37(30-41)25-15-23-34(5)21-13-19-32(3)17-10-11-18-33(4)20-14-22-35(6)26-27-39-36(7)28-38(42)29-40(39,8)9/h10-11,13-23,25-27,30,38,42H,12,24,28-29H2,1-9H3/b11-10+,19-13+,20-14+,23-15+,27-26+,32-17+,33-18+,34-21+,35-22+,37-25-

InChIKey

MLUKPOIWSTVUNY-GOVLNQEPSA-N

Compound name

(2Z,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,10,15,19-tetramethyl-2-(4-methylpent-3-enyl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal

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]+	567.41963	242.9
[M+Na]+	589.40157	247.9
[M-H]-	565.40507	231.9
[M+NH4]+	584.44617	242.7
[M+K]+	605.37551	229.7
[M+H-H2O]+	549.40961	237.1
[M+HCOO]-	611.41055	240.9
[M+CH3COO]-	625.42620	257.0
[M+Na-2H]-	587.38702	226.6
[M]+	566.41180	230.9
[M]-	566.41290	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.41963

242.9

[M+Na]+

589.40157

247.9

[M-H]-

565.40507

231.9

[M+NH4]+

584.44617

242.7

[M+K]+

605.37551

229.7

[M+H-H2O]+

549.40961

237.1

[M+HCOO]-

611.41055

240.9

[M+CH3COO]-

625.42620

257.0

[M+Na-2H]-

587.38702

226.6

[M]+

566.41180

230.9

[M]-

566.41290

230.9

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

Schembl2837693

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe