PubChemLite - Schembl2832901 (C40H56O3)

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(=O)C(C)(C)CCCC(=O)C)/C)/C

InChI

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

InChIKey

DSSJLYAIYPLGLX-QQGJMDNJSA-N

Compound name

(8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,6,10,14,19,23-hexamethylpentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione

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	232.2
[M+Na]+	607.41222	245.4
[M-H]-	583.41572	233.1
[M+NH4]+	602.45682	243.5
[M+K]+	623.38616	246.1
[M+H-H2O]+	567.42026	233.4
[M+HCOO]-	629.42120	239.9
[M+CH3COO]-	643.43685	260.9
[M+Na-2H]-	605.39767	224.0
[M]+	584.42245	231.9
[M]-	584.42355	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.43028

232.2

[M+Na]+

607.41222

245.4

[M-H]-

583.41572

233.1

[M+NH4]+

602.45682

243.5

[M+K]+

623.38616

246.1

[M+H-H2O]+

567.42026

233.4

[M+HCOO]-

629.42120

239.9

[M+CH3COO]-

643.43685

260.9

[M+Na-2H]-

605.39767

224.0

[M]+

584.42245

231.9

[M]-

584.42355

231.9

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

Schembl2832901

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe