CID 114963

O-acetylsterigmatocystin

Structural Information

Molecular Formula
C20H14O7
SMILES
CC(=O)OC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)C5C=COC5O4)OC
InChI
InChI=1S/C20H14O7/c1-9(21)25-11-4-3-5-12-16(11)18(22)17-13(23-2)8-14-15(19(17)26-12)10-6-7-24-20(10)27-14/h3-8,10,20H,1-2H3
InChIKey
DBOZJKFTNIJDJL-UHFFFAOYSA-N
Compound name
(11-methoxy-13-oxo-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14(19),15,17-heptaen-15-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.07394 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.08122 178.1
[M+Na]+ 389.06316 190.5
[M-H]- 365.06666 189.2
[M+NH4]+ 384.10776 194.5
[M+K]+ 405.03710 190.7
[M+H-H2O]+ 349.07120 173.7
[M+HCOO]- 411.07214 196.7
[M+CH3COO]- 425.08779 191.6
[M+Na-2H]- 387.04861 183.2
[M]+ 366.07339 190.3
[M]- 366.07449 190.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.