PubChemLite - Schembl2837916 (C40H56O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(CC1)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)/C=C/C(C(C)(C)O)O)/C)/C

InChI

InChI=1S/C40H56O3/c1-30(18-13-20-32(3)21-15-23-34(5)25-28-38(42)40(9,10)43)16-11-12-17-31(2)19-14-22-33(4)24-27-36-35(6)26-29-37(41)39(36,7)8/h11-25,27-28,37-38,41-43H,26,29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,27-24+,28-25+,30-16+,31-17+,32-20+,33-22+,34-23+

InChIKey

KIFXLIDQNLMTHV-KYTIYTEMSA-N

Compound name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaene-2,3-diol

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]+	585.43028	228.3
[M+Na]+	607.41222	239.6
[M-H]-	583.41572	228.6
[M+NH4]+	602.45682	235.0
[M+K]+	623.38616	240.3
[M+H-H2O]+	567.42026	227.1
[M+HCOO]-	629.42120	232.9
[M+CH3COO]-	643.43685	255.5
[M+Na-2H]-	605.39767	218.8
[M]+	584.42245	225.1
[M]-	584.42355	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.43028

228.3

[M+Na]+

607.41222

239.6

[M-H]-

583.41572

228.6

[M+NH4]+

602.45682

235.0

[M+K]+

623.38616

240.3

[M+H-H2O]+

567.42026

227.1

[M+HCOO]-

629.42120

232.9

[M+CH3COO]-

643.43685

255.5

[M+Na-2H]-

605.39767

218.8

[M]+

584.42245

225.1

[M]-

584.42355

225.1

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

Schembl2837916

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe