PubChemLite - Glisoprenin c (C45H84O8)

Structural Information

Molecular Formula

SMILES

C/C(=C\CC/C(=C/CCC1(C(O1)CC/C(=C/CO)/C)C)/C)/CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCC(C(C)(C)O)O)O)O)O)O

InChI

InChI=1S/C45H84O8/c1-35(17-11-18-36(2)20-13-32-45(10)39(53-45)22-21-37(3)24-34-46)19-12-25-41(6,49)26-14-27-42(7,50)28-15-29-43(8,51)30-16-31-44(9,52)33-23-38(47)40(4,5)48/h17,20,24,38-39,46-52H,11-16,18-19,21-23,25-34H2,1-10H3/b35-17+,36-20+,37-24+

InChIKey

RLGZBWXMGCBJNG-FHAYICFZSA-N

Compound name

(22E,26E)-29-[3-[(E)-5-hydroxy-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-2,6,10,14,18,22,26-heptamethylnonacosa-22,26-diene-2,3,6,10,14,18-hexol

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]+	753.62392	247.4
[M+Na]+	775.60586	246.2
[M-H]-	751.60936	245.8
[M+NH4]+	770.65046	249.0
[M+K]+	791.57980	257.1
[M+H-H2O]+	735.61390	236.2
[M+HCOO]-	797.61484	245.5
[M+CH3COO]-	811.63049	278.2
[M+Na-2H]-	773.59131	231.1
[M]+	752.61609	257.1
[M]-	752.61719	257.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

753.62392

247.4

[M+Na]+

775.60586

246.2

[M-H]-

751.60936

245.8

[M+NH4]+

770.65046

249.0

[M+K]+

791.57980

257.1

[M+H-H2O]+

735.61390

236.2

[M+HCOO]-

797.61484

245.5

[M+CH3COO]-

811.63049

278.2

[M+Na-2H]-

773.59131

231.1

[M]+

752.61609

257.1

[M]-

752.61719

257.1

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

Glisoprenin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe