PubChemLite - Glisoprenin e (C45H86O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C45H86O9/c1-35(17-11-18-36(2)20-13-32-45(10,54)39(48)22-21-37(3)24-34-46)19-12-25-41(6,50)26-14-27-42(7,51)28-15-29-43(8,52)30-16-31-44(9,53)33-23-38(47)40(4,5)49/h17,20,24,38-39,46-54H,11-16,18-19,21-23,25-34H2,1-10H3/b35-17+,36-20+,37-24+

InChIKey

FXTQBFBSROLPRX-FHAYICFZSA-N

Compound name

(2E,10E,14E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,10,14-triene-1,6,7,19,23,27,31,34,35-nonol

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]+	771.63448	241.2
[M+Na]+	793.61642	234.0
[M-H]-	769.61992	241.3
[M+NH4]+	788.66102	240.0
[M+K]+	809.59036	248.7
[M+H-H2O]+	753.62446	223.2
[M+HCOO]-	815.62540	228.0
[M+CH3COO]-	829.64105	277.9
[M+Na-2H]-	791.60187	222.0
[M]+	770.62665	244.8
[M]-	770.62775	244.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

771.63448

241.2

[M+Na]+

793.61642

234.0

[M-H]-

769.61992

241.3

[M+NH4]+

788.66102

240.0

[M+K]+

809.59036

248.7

[M+H-H2O]+

753.62446

223.2

[M+HCOO]-

815.62540

228.0

[M+CH3COO]-

829.64105

277.9

[M+Na-2H]-

791.60187

222.0

[M]+

770.62665

244.8

[M]-

770.62775

244.8

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

Glisoprenin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe