CID 168678

Phyllostine

Structural Information

Molecular Formula
C7H6O4
SMILES
C1=C(C(=O)[C@H]2[C@@H](C1=O)O2)CO
InChI
InChI=1S/C7H6O4/c8-2-3-1-4(9)6-7(11-6)5(3)10/h1,6-8H,2H2/t6-,7+/m1/s1
InChIKey
PLELZLHJHUZIGY-RQJHMYQMSA-N
Compound name
(1R,6S)-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

0
Patents

154.02661 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.033886 127.7
[M+Na]+ 177.015828 139.8
[M-H]- 153.019334 133.5
[M+NH4]+ 172.060433 143.7
[M+K]+ 192.989768 137.9
[M+H-H2O]+ 137.023870 122.7
[M+HCOO]- 199.024811 148.5
[M+CH3COO]- 213.040461 177.1
[M+Na-2H]- 175.001276 135.6
[M]+ 154.02606142 132.5
[M]- 154.02715858 132.5
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

patents stripe