CID 171119337

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

Structural Information

Molecular Formula
C18H15ClO6
SMILES
CC1=C(C=C(C2=C1OC(=O)C3=CC(=C(C=C3O2)O)Cl)C(=C)[C@H](C)O)O
InChI
InChI=1S/C18H15ClO6/c1-7(9(3)20)10-5-13(21)8(2)16-17(10)24-15-6-14(22)12(19)4-11(15)18(23)25-16/h4-6,9,20-22H,1H2,2-3H3/t9-/m0/s1
InChIKey
LAUCRYBCEJFUOQ-VIFPVBQESA-N
Compound name
8-chloro-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

362.05573 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.06301 175.7
[M+Na]+ 385.04495 185.5
[M-H]- 361.04845 181.1
[M+NH4]+ 380.08955 187.2
[M+K]+ 401.01889 188.1
[M+H-H2O]+ 345.05299 172.0
[M+HCOO]- 407.05393 184.4
[M+CH3COO]- 421.06958 213.1
[M+Na-2H]- 383.03040 177.7
[M]+ 362.05518 178.8
[M]- 362.05628 178.8
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.