PubChemLite - Glisoprenin b (C45H82O6)

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)(CCCC1(CCC(O1)C(C)(C)O)C)O)O)O

InChI

InChI=1S/C45H82O6/c1-36(18-11-19-37(2)21-13-23-39(4)26-35-46)20-12-22-38(3)24-14-27-42(7,48)28-15-29-43(8,49)30-16-31-44(9,50)32-17-33-45(10)34-25-40(51-45)41(5,6)47/h18,21-22,26,40,46-50H,11-17,19-20,23-25,27-35H2,1-10H3/b36-18+,37-21+,38-22+,39-26+

InChIKey

JVMGRPXMVYGAQN-QYOQUFJESA-N

Compound name

(2E,6E,10E,14E)-30-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10,14-tetraene-1,19,23,27-tetrol

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]+	719.61843	248.7
[M+Na]+	741.60037	252.9
[M-H]-	717.60387	247.3
[M+NH4]+	736.64497	252.7
[M+K]+	757.57431	260.7
[M+H-H2O]+	701.60841	241.2
[M+HCOO]-	763.60935	251.5
[M+CH3COO]-	777.62500	276.4
[M+Na-2H]-	739.58582	232.2
[M]+	718.61060	252.0
[M]-	718.61170	252.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

719.61843

248.7

[M+Na]+

741.60037

252.9

[M-H]-

717.60387

247.3

[M+NH4]+

736.64497

252.7

[M+K]+

757.57431

260.7

[M+H-H2O]+

701.60841

241.2

[M+HCOO]-

763.60935

251.5

[M+CH3COO]-

777.62500

276.4

[M+Na-2H]-

739.58582

232.2

[M]+

718.61060

252.0

[M]-

718.61170

252.0

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

Glisoprenin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe