CID 115307

Austocystin a from aspergillus ustus

Structural Information

Molecular Formula
C19H13ClO6
SMILES
COC1=C(C=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC5C4C=CO5)OC)Cl
InChI
InChI=1S/C19H13ClO6/c1-22-17-9(20)3-4-10-14(17)16(21)15-12(25-10)7-11-13(18(15)23-2)8-5-6-24-19(8)26-11/h3-8,19H,1-2H3
InChIKey
POXKBPUNCDMQMW-UHFFFAOYSA-N
Compound name
17-chloro-2,18-dimethoxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14(19),15,17-heptaen-20-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

372.04007 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.047346 181.1
[M+Na]+ 395.029288 196.0
[M-H]- 371.032794 192.5
[M+NH4]+ 390.073893 198.8
[M+K]+ 411.003228 194.4
[M+H-H2O]+ 355.037330 177.4
[M+HCOO]- 417.038271 196.2
[M+CH3COO]- 431.053921 195.2
[M+Na-2H]- 393.014736 186.2
[M]+ 372.03952142 195.7
[M]- 372.04061858 195.7
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

patents stripe