CID 100930994

Pondaplin

Structural Information

Molecular Formula
C14H14O3
SMILES
C/C/1=C/COC2=CC=C(C=C2)/C=C\C(=O)OC1
InChI
InChI=1S/C14H14O3/c1-11-8-9-16-13-5-2-12(3-6-13)4-7-14(15)17-10-11/h2-8H,9-10H2,1H3/b7-4-,11-8-
InChIKey
WPMGVJJSBNXOQS-XGBXBTFKSA-N
Compound name
(4Z,9Z)-5-methyl-2,7-dioxabicyclo[9.2.2]pentadeca-1(13),4,9,11,14-pentaen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

230.0943 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.10158 159.5
[M+Na]+ 253.08352 163.6
[M-H]- 229.08702 147.1
[M+NH4]+ 248.12812 176.3
[M+K]+ 269.05746 166.1
[M+H-H2O]+ 213.09156 161.1
[M+HCOO]- 275.09250 166.3
[M+CH3COO]- 289.10815 166.6
[M+Na-2H]- 251.06897 172.7
[M]+ 230.09375 164.0
[M]- 230.09485 164.0
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.