CID 122660464

Rongliflozin

Structural Information

Molecular Formula
C23H27ClO7
SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@@]34[C@@H]([C@H]([C@@H]([C@@](O3)(CO4)[C@@H](C)O)O)O)O)Cl
InChI
InChI=1S/C23H27ClO7/c1-3-29-17-7-4-14(5-8-17)10-15-11-16(6-9-18(15)24)23-21(28)19(26)20(27)22(31-23,12-30-23)13(2)25/h4-9,11,13,19-21,25-28H,3,10,12H2,1-2H3/t13-,19+,20+,21-,22-,23+/m1/s1
InChIKey
KODGTDKHPNYCCJ-YWRILDCISA-N
Compound name
(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

450.14453 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.15181 202.7
[M+Na]+ 473.13375 209.8
[M-H]- 449.13725 208.4
[M+NH4]+ 468.17835 214.7
[M+K]+ 489.10769 207.1
[M+H-H2O]+ 433.14179 197.8
[M+HCOO]- 495.14273 207.7
[M+CH3COO]- 509.15838 222.7
[M+Na-2H]- 471.11920 203.6
[M]+ 450.14398 207.7
[M]- 450.14508 207.7
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

No patent data available for this compound.