PubChemLite - Schembl5200405 (C40H64O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H64O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-14,19-24,27-28,41-42H,15-18,25-26,29-32H2,1-10H3/b12-11+,21-13+,22-14+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+

InChIKey

DJFJTKJCZUNZRV-FNKRTIFCSA-N

Compound name

(6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,20,22,26-nonaene-2,31-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]+	577.49794	234.0
[M+Na]+	599.47988	243.8
[M-H]-	575.48338	231.7
[M+NH4]+	594.52448	241.7
[M+K]+	615.45382	248.5
[M+H-H2O]+	559.48792	231.0
[M+HCOO]-	621.48886	233.6
[M+CH3COO]-	635.50451	258.0
[M+Na-2H]-	597.46533	223.7
[M]+	576.49011	234.2
[M]-	576.49121	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.49794

234.0

[M+Na]+

599.47988

243.8

[M-H]-

575.48338

231.7

[M+NH4]+

594.52448

241.7

[M+K]+

615.45382

248.5

[M+H-H2O]+

559.48792

231.0

[M+HCOO]-

621.48886

233.6

[M+CH3COO]-

635.50451

258.0

[M+Na-2H]-

597.46533

223.7

[M]+

576.49011

234.2

[M]-

576.49121

234.2

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

Schembl5200405

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe