CID 5486173

5-hydroxydihydrosterigmatocystin

Structural Information

Molecular Formula
C18H14O6
SMILES
COC1=C2C(=C3C4CCOC4OC3=C1)OC5=CC=CC(=C5C2=O)O
InChI
InChI=1S/C18H14O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-4,7-8,18-19H,5-6H2,1H3
InChIKey
RHGQIWVTIHZRLI-UHFFFAOYSA-N
Compound name
15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,9,11,14,16,18-hexaen-13-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

793
Patents

326.07904 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.08632 166.6
[M+Na]+ 349.06826 179.0
[M-H]- 325.07176 176.4
[M+NH4]+ 344.11286 184.3
[M+K]+ 365.04220 178.1
[M+H-H2O]+ 309.07630 162.8
[M+HCOO]- 371.07724 183.9
[M+CH3COO]- 385.09289 180.3
[M+Na-2H]- 347.05371 172.6
[M]+ 326.07849 175.2
[M]- 326.07959 175.2
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