CID 468876

201594-21-0

Structural Information

Molecular Formula
C28H26FNO7
SMILES
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)NC6=CC=C(C=C6)F
InChI
InChI=1S/C28H26FNO7/c1-32-22-8-14(9-23(33-2)27(22)34-3)24-17-10-20-21(37-13-36-20)11-18(17)26(19-12-35-28(31)25(19)24)30-16-6-4-15(29)5-7-16/h4-11,19,24-26,30H,12-13H2,1-3H3/t19-,24+,25-,26+/m0/s1
InChIKey
IHTDCYVOYAJJIS-QNMIOERPSA-N
Compound name
(5S,5aS,8aR,9R)-5-(4-fluoroanilino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.16934 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.17662 219.0
[M+Na]+ 530.15856 226.6
[M-H]- 506.16206 232.5
[M+NH4]+ 525.20316 227.6
[M+K]+ 546.13250 225.8
[M+H-H2O]+ 490.16660 211.0
[M+HCOO]- 552.16754 232.5
[M+CH3COO]- 566.18319 227.8
[M+Na-2H]- 528.14401 216.6
[M]+ 507.16879 225.2
[M]- 507.16989 225.2
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.