CID 171119336

3,9-dihydroxy-1-[(3s)-3-hydroxybut-1-en-2-yl]-4-methylbenzo[b][1,4]benzodioxepin-6-one

Structural Information

Molecular Formula
C18H16O6
SMILES
CC1=C(C=C(C2=C1OC(=O)C3=C(O2)C=C(C=C3)O)C(=C)[C@H](C)O)O
InChI
InChI=1S/C18H16O6/c1-8(10(3)19)13-7-14(21)9(2)16-17(13)23-15-6-11(20)4-5-12(15)18(22)24-16/h4-7,10,19-21H,1H2,2-3H3/t10-/m0/s1
InChIKey
HHSFLZLIWITCLV-JTQLQIEISA-N
Compound name
3,9-dihydroxy-1-[(3S)-3-hydroxybut-1-en-2-yl]-4-methylbenzo[b][1,4]benzodioxepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.0947 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10198 170.2
[M+Na]+ 351.08392 177.7
[M-H]- 327.08742 175.4
[M+NH4]+ 346.12852 181.6
[M+K]+ 367.05786 181.4
[M+H-H2O]+ 311.09196 165.9
[M+HCOO]- 373.09290 182.9
[M+CH3COO]- 387.10855 208.4
[M+Na-2H]- 349.06937 173.0
[M]+ 328.09415 170.7
[M]- 328.09525 170.7
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.