PubChemLite - Schembl2836700 (C41H68O)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCCC(C)(C)OC)/C)/C)/C)C

InChI

InChI=1S/C41H68O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,20-22,26-28,31H,14-19,23-25,29-30,32-33H2,1-11H3/b13-12+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+

InChIKey

BSRLPUSCNDHEKY-HASPIEIKSA-N

Compound name

(6E,10E,14E,16E,18E,22E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26-octaene

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]+	577.53432	244.4
[M+Na]+	599.51626	256.7
[M-H]-	575.51976	240.0
[M+NH4]+	594.56086	255.6
[M+K]+	615.49020	261.4
[M+H-H2O]+	559.52430	245.6
[M+HCOO]-	621.52524	242.8
[M+CH3COO]-	635.54089	265.6
[M+Na-2H]-	597.50171	234.9
[M]+	576.52649	245.8
[M]-	576.52759	245.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.53432

244.4

[M+Na]+

599.51626

256.7

[M-H]-

575.51976

240.0

[M+NH4]+

594.56086

255.6

[M+K]+

615.49020

261.4

[M+H-H2O]+

559.52430

245.6

[M+HCOO]-

621.52524

242.8

[M+CH3COO]-

635.54089

265.6

[M+Na-2H]-

597.50171

234.9

[M]+

576.52649

245.8

[M]-

576.52759

245.8

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

Schembl2836700

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe