PubChemLite - Glisoprenin a (C45H82O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C45H82O5/c1-37(2)19-14-28-42(7,47)30-16-32-44(9,49)34-18-35-45(10,50)33-17-31-43(8,48)29-15-26-40(5)24-12-22-38(3)20-11-21-39(4)23-13-25-41(6)27-36-46/h19-20,23-24,27,46-50H,11-18,21-22,25-26,28-36H2,1-10H3/b38-20+,39-23+,40-24+,41-27+

InChIKey

DVYSZUSSOIXHOF-VNEVDCACSA-N

Compound name

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

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]+	703.62348	248.0
[M+Na]+	725.60542	248.7
[M-H]-	701.60892	244.7
[M+NH4]+	720.65002	250.8
[M+K]+	741.57936	259.7
[M+H-H2O]+	685.61346	237.3
[M+HCOO]-	747.61440	241.5
[M+CH3COO]-	761.63005	275.6
[M+Na-2H]-	723.59087	231.6
[M]+	702.61565	249.5
[M]-	702.61675	249.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

703.62348

248.0

[M+Na]+

725.60542

248.7

[M-H]-

701.60892

244.7

[M+NH4]+

720.65002

250.8

[M+K]+

741.57936

259.7

[M+H-H2O]+

685.61346

237.3

[M+HCOO]-

747.61440

241.5

[M+CH3COO]-

761.63005

275.6

[M+Na-2H]-

723.59087

231.6

[M]+

702.61565

249.5

[M]-

702.61675

249.5

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

Glisoprenin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe