CID 5486528

De-o-methyldihydrosterigmatocystin

Structural Information

Molecular Formula
C17H12O6
SMILES
C1COC2C1C3=C(O2)C=C(C4=C3OC5=CC=CC(=C5C4=O)O)O
InChI
InChI=1S/C17H12O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-3,6-7,17-19H,4-5H2
InChIKey
WUSMTEDKVPWFDN-UHFFFAOYSA-N
Compound name
11,15-dihydroxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),10,14,16,18-hexaen-13-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

312.0634 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.070676 161.7
[M+Na]+ 335.052618 174.1
[M-H]- 311.056124 170.4
[M+NH4]+ 330.097223 179.3
[M+K]+ 351.026558 172.7
[M+H-H2O]+ 295.060660 158.4
[M+HCOO]- 357.061601 177.9
[M+CH3COO]- 371.077251 175.2
[M+Na-2H]- 333.038066 168.0
[M]+ 312.06285142 168.5
[M]- 312.06394858 168.5
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