PubChemLite - Schembl5200105 (C41H62O2)

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)/C=C/C=C(\C)/C(=O)CCC(C)(C)OC)/C)/C)/C)C

InChI

InChI=1S/C41H62O2/c1-33(2)19-14-22-36(5)25-17-27-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-28-38(7)29-18-30-39(8)40(42)31-32-41(9,10)43-11/h12-13,16,18-21,24-26,28-30H,14-15,17,22-23,27,31-32H2,1-11H3/b13-12+,24-16+,29-18+,34-20+,35-21+,36-25+,37-26+,38-28+,39-30+

InChIKey

BDEDHHUJFASDSN-JXIKJKQBSA-N

Compound name

(6E,8E,10E,12E,14E,16E,18E,22E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,22,26,30-decaen-5-one

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]+	587.48228	240.4
[M+Na]+	609.46422	254.4
[M-H]-	585.46772	240.5
[M+NH4]+	604.50882	255.0
[M+K]+	625.43816	258.3
[M+H-H2O]+	569.47226	242.5
[M+HCOO]-	631.47320	238.9
[M+CH3COO]-	645.48885	264.4
[M+Na-2H]-	607.44967	232.8
[M]+	586.47445	241.5
[M]-	586.47555	241.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.48228

240.4

[M+Na]+

609.46422

254.4

[M-H]-

585.46772

240.5

[M+NH4]+

604.50882

255.0

[M+K]+

625.43816

258.3

[M+H-H2O]+

569.47226

242.5

[M+HCOO]-

631.47320

238.9

[M+CH3COO]-

645.48885

264.4

[M+Na-2H]-

607.44967

232.8

[M]+

586.47445

241.5

[M]-

586.47555

241.5

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

Schembl5200105

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe