PubChemLite - Neoglabrescin a (C23H30O9)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC(=O)C[C@H]2[C@]1(C3C=C([C@@H]([C@@]34[C@@H]([C@]([C@@H]2O4)(C)OC(=O)C)OC(=O)C)OC(=O)C)C)O

InChI

InChI=1S/C23H30O9/c1-10-7-17-22(28)11(2)8-15(27)9-16(22)19-21(6,31-14(5)26)20(30-13(4)25)23(17,32-19)18(10)29-12(3)24/h7,11,16-20,28H,8-9H2,1-6H3/t11-,16-,17?,18+,19-,20-,21-,22-,23-/m1/s1

InChIKey

RWOHROIADKDRDD-XESBKENASA-N

Compound name

[(1R,2S,6R,7R,11R,12R,13R,14R)-13,14-diacetyloxy-6-hydroxy-3,7,13-trimethyl-9-oxo-15-oxatetracyclo[10.2.1.01,5.06,11]pentadec-3-en-2-yl] acetate

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]+	451.19628	196.1
[M+Na]+	473.17822	202.8
[M-H]-	449.18172	199.9
[M+NH4]+	468.22282	215.8
[M+K]+	489.15216	202.6
[M+H-H2O]+	433.18626	195.2
[M+HCOO]-	495.18720	204.0
[M+CH3COO]-	509.20285	232.3
[M+Na-2H]-	471.16367	195.6
[M]+	450.18845	203.2
[M]-	450.18955	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.19628

196.1

[M+Na]+

473.17822

202.8

[M-H]-

449.18172

199.9

[M+NH4]+

468.22282

215.8

[M+K]+

489.15216

202.6

[M+H-H2O]+

433.18626

195.2

[M+HCOO]-

495.18720

204.0

[M+CH3COO]-

509.20285

232.3

[M+Na-2H]-

471.16367

195.6

[M]+

450.18845

203.2

[M]-

450.18955

203.2

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

Neoglabrescin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe