PubChemLite - Schembl2835821 (C41H66O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H66O/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/h12-13,16,20-22,25-28,31H,14-15,17-19,23-24,29-30,32-33H2,1-11H3/b13-12+,25-16+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+

InChIKey

AGJDGLNRBJNDSS-XGUSNRRUSA-N

Compound name

(6E,10E,14E,16E,18E,20E,22E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,20,22,26-nonaene

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]+	575.51863	242.8
[M+Na]+	597.50057	255.6
[M-H]-	573.50407	239.2
[M+NH4]+	592.54517	254.3
[M+K]+	613.47451	259.9
[M+H-H2O]+	557.50861	244.0
[M+HCOO]-	619.50955	242.0
[M+CH3COO]-	633.52520	264.2
[M+Na-2H]-	595.48602	233.8
[M]+	574.51080	243.9
[M]-	574.51190	243.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.51863

242.8

[M+Na]+

597.50057

255.6

[M-H]-

573.50407

239.2

[M+NH4]+

592.54517

254.3

[M+K]+

613.47451

259.9

[M+H-H2O]+

557.50861

244.0

[M+HCOO]-

619.50955

242.0

[M+CH3COO]-

633.52520

264.2

[M+Na-2H]-

595.48602

233.8

[M]+

574.51080

243.9

[M]-

574.51190

243.9

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

Schembl2835821

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe