Schembl2832403 (C40H54O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H54O2/c1-31(2)27-28-40(42)38(10)26-16-24-36(8)22-14-20-34(6)18-12-11-17-33(5)19-13-21-35(7)23-15-25-37(9)30-39(41)29-32(3)4/h11-27,29,39,41H,28,30H2,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,33-17+,34-18+,35-21+,36-22+,37-25+,38-26+

InChIKey

KPTDSQSXOOEINO-CATRKCNMSA-N

Compound name

(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-29-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-5-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]+	567.419626	232.2
[M+Na]+	589.401568	248.3
[M-H]-	565.405074	235.0
[M+NH4]+	584.446173	247.2
[M+K]+	605.375508	250.2
[M+H-H2O]+	549.409610	236.2
[M+HCOO]-	611.410551	226.4
[M+CH3COO]-	625.426201	256.7
[M+Na-2H]-	587.387016	226.6
[M]+	566.41180142	230.1
[M]-	566.41289858	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.419626

232.2

[M+Na]+

589.401568

248.3

[M-H]-

565.405074

235.0

[M+NH4]+

584.446173

247.2

[M+K]+

605.375508

250.2

[M+H-H2O]+

549.409610

236.2

[M+HCOO]-

611.410551

226.4

[M+CH3COO]-

625.426201

256.7

[M+Na-2H]-

587.387016

226.6

[M]+

566.41180142

230.1

[M]-

566.41289858

230.1

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

Schembl2832403

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe