CID 5280389

Sterigmatocystin

Structural Information

Molecular Formula
C18H12O6
SMILES
COC1=C2C(=C3[C@@H]4C=CO[C@@H]4OC3=C1)OC5=CC=CC(=C5C2=O)O
InChI
InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1
InChIKey
UTSVPXMQSFGQTM-DCXZOGHSSA-N
Compound name
(3S,7R)-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-one
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

652
References

1137
Patents

324.0634 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.07068 166.0
[M+Na]+ 347.05262 179.4
[M-H]- 323.05612 176.2
[M+NH4]+ 342.09722 183.9
[M+K]+ 363.02656 178.4
[M+H-H2O]+ 307.06066 162.1
[M+HCOO]- 369.06160 184.7
[M+CH3COO]- 383.07725 180.2
[M+Na-2H]- 345.03807 172.8
[M]+ 324.06285 176.0
[M]- 324.06395 176.0
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