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

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]+	231.101576	159.5
[M+Na]+	253.083518	163.6
[M-H]-	229.087024	147.1
[M+NH4]+	248.128123	176.3
[M+K]+	269.057458	166.1
[M+H-H2O]+	213.091560	161.1
[M+HCOO]-	275.092501	166.3
[M+CH3COO]-	289.108151	166.6
[M+Na-2H]-	251.068966	172.7
[M]+	230.09375142	164.0
[M]-	230.09484858	164.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.