PubChemLite - Glisoprenin f (C45H86O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C45H86O8/c1-36(19-12-21-38(3)24-35-46)18-11-20-37(2)22-13-25-41(6,49)26-14-27-42(7,50)28-15-29-43(8,51)30-16-31-44(9,52)32-17-33-45(10,53)34-23-39(47)40(4,5)48/h19-20,24,39,46-53H,11-18,21-23,25-35H2,1-10H3/b36-19+,37-20+,38-24+

InChIKey

OTYYBSNNSCTJCO-WXNAAJQBSA-N

Compound name

(2E,6E,10E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10-triene-1,15,19,23,27,31,34,35-octol

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]+	755.63954	242.2
[M+Na]+	777.62148	236.1
[M-H]-	753.62498	241.0
[M+NH4]+	772.66608	241.1
[M+K]+	793.59542	250.2
[M+H-H2O]+	737.62952	224.7
[M+HCOO]-	799.63046	233.1
[M+CH3COO]-	813.64611	277.2
[M+Na-2H]-	775.60693	223.2
[M]+	754.63171	245.9
[M]-	754.63281	245.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

755.63954

242.2

[M+Na]+

777.62148

236.1

[M-H]-

753.62498

241.0

[M+NH4]+

772.66608

241.1

[M+K]+

793.59542

250.2

[M+H-H2O]+

737.62952

224.7

[M+HCOO]-

799.63046

233.1

[M+CH3COO]-

813.64611

277.2

[M+Na-2H]-

775.60693

223.2

[M]+

754.63171

245.9

[M]-

754.63281

245.9

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

Glisoprenin f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe