CID 5280620

6-demethylsterigmatocystin

Structural Information

Molecular Formula
C17H10O6
SMILES
C1=CC(=C2C(=C1)OC3=C(C2=O)C(=CC4=C3[C@@H]5C=CO[C@@H]5O4)O)O
InChI
InChI=1S/C17H10O6/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/h1-7,17-19H/t7-,17+/m0/s1
InChIKey
RQQOEIJLJPCYJR-BWKAKNAASA-N
Compound name
(3S,7R)-11,15-dihydroxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),4,10,14,16,18-heptaen-13-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

92
Patents

310.04773 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.05501 161.0
[M+Na]+ 333.03695 174.5
[M-H]- 309.04045 170.2
[M+NH4]+ 328.08155 178.8
[M+K]+ 349.01089 173.0
[M+H-H2O]+ 293.04499 157.6
[M+HCOO]- 355.04593 178.7
[M+CH3COO]- 369.06158 175.1
[M+Na-2H]- 331.02240 168.2
[M]+ 310.04718 169.2
[M]- 310.04828 169.2
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