PubChemLite - Glisoprenin d (C45H84O7)

Structural Information

Molecular Formula

SMILES

C/C(=C\CC/C(=C/CC/C(=C/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/C45H84O7/c1-36(18-11-19-37(2)21-13-23-39(4)26-35-46)20-12-22-38(3)24-14-27-42(7,49)28-15-29-43(8,50)30-16-31-44(9,51)32-17-33-45(10,52)34-25-40(47)41(5,6)48/h18,21-22,26,40,46-52H,11-17,19-20,23-25,27-35H2,1-10H3/b36-18+,37-21+,38-22+,39-26+

InChIKey

NWNDDBQOCUDCDV-QYOQUFJESA-N

Compound name

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

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]+	737.62898	244.5
[M+Na]+	759.61092	241.2
[M-H]-	735.61442	242.9
[M+NH4]+	754.65552	245.2
[M+K]+	775.58486	254.0
[M+H-H2O]+	719.61896	230.0
[M+HCOO]-	781.61990	234.6
[M+CH3COO]-	795.63555	276.6
[M+Na-2H]-	757.59637	226.6
[M]+	736.62115	246.8
[M]-	736.62225	246.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

737.62898

244.5

[M+Na]+

759.61092

241.2

[M-H]-

735.61442

242.9

[M+NH4]+

754.65552

245.2

[M+K]+

775.58486

254.0

[M+H-H2O]+

719.61896

230.0

[M+HCOO]-

781.61990

234.6

[M+CH3COO]-

795.63555

276.6

[M+Na-2H]-

757.59637

226.6

[M]+

736.62115

246.8

[M]-

736.62225

246.8

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

Glisoprenin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe