CID 3082005

Dehydrogriseofulvin

Structural Information

Molecular Formula
C17H15ClO6
SMILES
CC1=CC(=O)C=C([C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC
InChI
InChI=1S/C17H15ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h5-7H,1-4H3/t17-/m0/s1
InChIKey
ISLYVROQSJYFAZ-KRWDZBQOSA-N
Compound name
(2S)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

350.05573 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.06301 172.1
[M+Na]+ 373.04495 185.5
[M-H]- 349.04845 181.2
[M+NH4]+ 368.08955 191.3
[M+K]+ 389.01889 182.8
[M+H-H2O]+ 333.05299 167.7
[M+HCOO]- 395.05393 189.1
[M+CH3COO]- 409.06958 212.5
[M+Na-2H]- 371.03040 175.5
[M]+ 350.05518 183.1
[M]- 350.05628 183.1
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