CID 207736

Brn 3994997

Structural Information

Molecular Formula
C16H18O6
SMILES
COC1=CC=CC(=C1)COC(=O)C2[C@H]3CC[C@@H](C2C(=O)O)O3
InChI
InChI=1S/C16H18O6/c1-20-10-4-2-3-9(7-10)8-21-16(19)14-12-6-5-11(22-12)13(14)15(17)18/h2-4,7,11-14H,5-6,8H2,1H3,(H,17,18)/t11-,12+,13?,14?/m0/s1
InChIKey
UPTJRRMYLYUBMV-MRFVTOPCSA-N
Compound name
(1S,4R)-3-[(3-methoxyphenyl)methoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.11035 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.11763 168.3
[M+Na]+ 329.09957 174.1
[M-H]- 305.10307 173.8
[M+NH4]+ 324.14417 186.1
[M+K]+ 345.07351 173.5
[M+H-H2O]+ 289.10761 163.7
[M+HCOO]- 351.10855 185.8
[M+CH3COO]- 365.12420 201.2
[M+Na-2H]- 327.08502 168.0
[M]+ 306.10980 172.1
[M]- 306.11090 172.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.