PubChemLite - 2-oxo-6-dehydroxyneoanisatin (C15H18O7)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2CC3([C@H](C(=O)C[C@]3(C14COC4=O)O)C)[C@H](C(=O)O2)O

InChI

InChI=1S/C15H18O7/c1-6-8(16)3-15(20)13(6)4-9(22-11(18)10(13)17)7(2)14(15)5-21-12(14)19/h6-7,9-10,17,20H,3-5H2,1-2H3/t6-,7-,9-,10-,13?,14?,15-/m0/s1

InChIKey

PKSKJUUWVGTFQJ-YLJFTQHESA-N

Compound name

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

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]+	311.11254	159.6
[M+Na]+	333.09448	166.9
[M-H]-	309.09798	165.1
[M+NH4]+	328.13908	174.4
[M+K]+	349.06842	169.0
[M+H-H2O]+	293.10252	153.4
[M+HCOO]-	355.10346	168.5
[M+CH3COO]-	369.11911	204.8
[M+Na-2H]-	331.07993	164.9
[M]+	310.10471	169.2
[M]-	310.10581	169.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

311.11254

159.6

[M+Na]+

333.09448

166.9

[M-H]-

309.09798

165.1

[M+NH4]+

328.13908

174.4

[M+K]+

349.06842

169.0

[M+H-H2O]+

293.10252

153.4

[M+HCOO]-

355.10346

168.5

[M+CH3COO]-

369.11911

204.8

[M+Na-2H]-

331.07993

164.9

[M]+

310.10471

169.2

[M]-

310.10581

169.2

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

2-oxo-6-dehydroxyneoanisatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe