CID 20407246

Terremutin

Structural Information

Molecular Formula
C7H8O4
SMILES
CC1=C([C@H]([C@H]2[C@@H](C1=O)O2)O)O
InChI
InChI=1S/C7H8O4/c1-2-3(8)5(10)7-6(11-7)4(2)9/h5-8,10H,1H3/t5-,6-,7+/m1/s1
InChIKey
AEEKMAKCLFHLPJ-QYNIQEEDSA-N
Compound name
(1S,5S,6S)-4,5-dihydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

156.04225 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.04953 127.7
[M+Na]+ 179.03147 140.0
[M-H]- 155.03497 132.5
[M+NH4]+ 174.07607 143.3
[M+K]+ 195.00541 137.7
[M+H-H2O]+ 139.03951 123.2
[M+HCOO]- 201.04045 146.8
[M+CH3COO]- 215.05610 176.8
[M+Na-2H]- 177.01692 134.6
[M]+ 156.04170 131.9
[M]- 156.04280 131.9
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