PubChemLite - Schembl2836510 (C40H54O4)

Structural Information

Molecular Formula

SMILES

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)O)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(C(C)(C)O)O

InChI

InChI=1S/C40H54O4/c1-31(19-13-21-33(3)23-15-25-35(5)27-29-37(41)39(7,8)43)17-11-12-18-32(2)20-14-22-34(4)24-16-26-36(6)28-30-38(42)40(9,10)44/h11-30,37,41,43-44H,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,29-27+,30-28+,31-17+,32-18+,33-21+,34-22+,35-25+,36-26+

InChIKey

BEFSQYDMIIMPDP-ZDXQBWOGSA-N

Compound name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,30,31-trihydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-3-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]+	599.40948	225.7
[M+Na]+	621.39142	237.2
[M-H]-	597.39492	231.0
[M+NH4]+	616.43602	237.4
[M+K]+	637.36536	240.8
[M+H-H2O]+	581.39946	223.2
[M+HCOO]-	643.40040	223.1
[M+CH3COO]-	657.41605	254.7
[M+Na-2H]-	619.37687	217.9
[M]+	598.40165	224.5
[M]-	598.40275	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.40948

225.7

[M+Na]+

621.39142

237.2

[M-H]-

597.39492

231.0

[M+NH4]+

616.43602

237.4

[M+K]+

637.36536

240.8

[M+H-H2O]+

581.39946

223.2

[M+HCOO]-

643.40040

223.1

[M+CH3COO]-

657.41605

254.7

[M+Na-2H]-

619.37687

217.9

[M]+

598.40165

224.5

[M]-

598.40275

224.5

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

Schembl2836510

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe