CID 101689

Pisatin

Structural Information

Molecular Formula
C17H14O6
SMILES
COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=CC5=C(C=C4O3)OCO5)O
InChI
InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m1/s1
InChIKey
LZMRDTLRSDRUSU-SJORKVTESA-N
Compound name
(1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

85
References

484
Patents

314.07904 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.086316 162.9
[M+Na]+ 337.068258 173.3
[M-H]- 313.071764 172.1
[M+NH4]+ 332.112863 181.1
[M+K]+ 353.042198 174.0
[M+H-H2O]+ 297.076300 159.3
[M+HCOO]- 359.077241 176.6
[M+CH3COO]- 373.092891 175.9
[M+Na-2H]- 335.053706 170.4
[M]+ 314.07849142 169.2
[M]- 314.07958858 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