CID 159578

2-oxo-6-dehydroxyneoanisatin

Structural Information

Molecular Formula
C15H18O7
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

compound 2d structure
1
Annotation Hits

2
References

0
Patents

310.10526 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.112536 159.6
[M+Na]+ 333.094478 166.9
[M-H]- 309.097984 165.1
[M+NH4]+ 328.139083 174.4
[M+K]+ 349.068418 169.0
[M+H-H2O]+ 293.102520 153.4
[M+HCOO]- 355.103461 168.5
[M+CH3COO]- 369.119111 204.8
[M+Na-2H]- 331.079926 164.9
[M]+ 310.10471142 169.2
[M]- 310.10580858 169.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.