PubChemLite - Anisatin (C15H20O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8-,9+,12+,13+,14+,15-/m1/s1

InChIKey

GEVWHIDSUOMVRI-QWNPAUMXSA-N

Compound name

(1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7,11-tetrahydroxy-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]+	329.12308	167.3
[M+Na]+	351.10502	174.2
[M-H]-	327.10852	170.3
[M+NH4]+	346.14962	181.9
[M+K]+	367.07896	176.2
[M+H-H2O]+	311.11306	162.3
[M+HCOO]-	373.11400	172.9
[M+CH3COO]-	387.12965	204.0
[M+Na-2H]-	349.09047	173.4
[M]+	328.11525	176.5
[M]-	328.11635	176.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.12308

167.3

[M+Na]+

351.10502

174.2

[M-H]-

327.10852

170.3

[M+NH4]+

346.14962

181.9

[M+K]+

367.07896

176.2

[M+H-H2O]+

311.11306

162.3

[M+HCOO]-

373.11400

172.9

[M+CH3COO]-

387.12965

204.0

[M+Na-2H]-

349.09047

173.4

[M]+

328.11525

176.5

[M]-

328.11635

176.5

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

Anisatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe