PubChemLite - (-)-20-acetoy-9-hydroxy-1,6,14-rhamnofolane-triene-3,13-dione (C22H28O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC(=O)C(=C(C)C)[C@H]2[C@]1([C@@H]3C=C(C(=O)[C@@H]3CC(=C2)COC(=O)C)C)O

InChI

InChI=1S/C22H28O5/c1-11(2)20-18-9-15(10-27-14(5)23)8-16-17(6-12(3)21(16)25)22(18,26)13(4)7-19(20)24/h6,9,13,16-18,26H,7-8,10H2,1-5H3/t13-,16-,17-,18+,22+/m1/s1

InChIKey

QGMWYPVORBWEBD-RJFKWGFDSA-N

Compound name

[(3aR,6aS,10R,10aS,10bR)-10a-hydroxy-2,10-dimethyl-3,8-dioxo-7-propan-2-ylidene-3a,4,6a,9,10,10b-hexahydrobenzo[e]azulen-5-yl]methyl 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]+	373.20094	183.7
[M+Na]+	395.18288	189.7
[M-H]-	371.18638	188.8
[M+NH4]+	390.22748	200.8
[M+K]+	411.15682	189.1
[M+H-H2O]+	355.19092	180.7
[M+HCOO]-	417.19186	196.1
[M+CH3COO]-	431.20751	219.8
[M+Na-2H]-	393.16833	179.8
[M]+	372.19311	181.8
[M]-	372.19421	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.20094

183.7

[M+Na]+

395.18288

189.7

[M-H]-

371.18638

188.8

[M+NH4]+

390.22748

200.8

[M+K]+

411.15682

189.1

[M+H-H2O]+

355.19092

180.7

[M+HCOO]-

417.19186

196.1

[M+CH3COO]-

431.20751

219.8

[M+Na-2H]-

393.16833

179.8

[M]+

372.19311

181.8

[M]-

372.19421

181.8

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

(-)-20-acetoy-9-hydroxy-1,6,14-rhamnofolane-triene-3,13-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe