PubChemLite - Neoanisatin (C15H20O7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@]2([C@@]13C[C@H]([C@]([C@@]24COC4=O)(C)O)OC(=O)[C@@H]3O)O

InChI

InChI=1S/C15H20O7/c1-7-3-4-15(20)13(7)5-8(22-10(17)9(13)16)12(2,19)14(15)6-21-11(14)18/h7-9,16,19-20H,3-6H2,1-2H3/t7-,8-,9+,12+,13+,14+,15-/m1/s1

InChIKey

OHFIOPJOZFMKFF-HIIDGFEESA-N

Compound name

(1S,2R,5R,6R,7R,8R,11R)-5,7,11-trihydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione

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]+	313.12818	163.6
[M+Na]+	335.11012	170.6
[M-H]-	311.11362	167.7
[M+NH4]+	330.15472	179.4
[M+K]+	351.08406	172.4
[M+H-H2O]+	295.11816	158.0
[M+HCOO]-	357.11910	170.7
[M+CH3COO]-	371.13475	202.1
[M+Na-2H]-	333.09557	170.1
[M]+	312.12035	172.5
[M]-	312.12145	172.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

313.12818

163.6

[M+Na]+

335.11012

170.6

[M-H]-

311.11362

167.7

[M+NH4]+

330.15472

179.4

[M+K]+

351.08406

172.4

[M+H-H2O]+

295.11816

158.0

[M+HCOO]-

357.11910

170.7

[M+CH3COO]-

371.13475

202.1

[M+Na-2H]-

333.09557

170.1

[M]+

312.12035

172.5

[M]-

312.12145

172.5

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

Neoanisatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe