CID 5284386

5,6-dimethoxysterigmatocystin

Structural Information

Molecular Formula
C20H16O8
SMILES
COC1=C(C2=C(C(=C1)O)C(=O)C3=C(C=C4C(=C3O2)C5C=COC5O4)OC)OC
InChI
InChI=1S/C20H16O8/c1-23-10-7-11-13(8-4-5-26-20(8)27-11)18-15(10)16(22)14-9(21)6-12(24-2)17(25-3)19(14)28-18/h4-8,20-21H,1-3H3
InChIKey
RSPJLZQIZABVSE-UHFFFAOYSA-N
Compound name
15-hydroxy-11,17,18-trimethoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14(19),15,17-heptaen-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

384.0845 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.09178 182.0
[M+Na]+ 407.07372 195.1
[M-H]- 383.07722 192.4
[M+NH4]+ 402.11832 197.5
[M+K]+ 423.04766 195.7
[M+H-H2O]+ 367.08176 177.8
[M+HCOO]- 429.08270 199.9
[M+CH3COO]- 443.09835 195.3
[M+Na-2H]- 405.05917 187.0
[M]+ 384.08395 196.1
[M]- 384.08505 196.1
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