CID 150617575

Empagliflozin levogalactosan

Structural Information

Molecular Formula
C23H25ClO7
SMILES
C1COC[C@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)[C@]45[C@@H]([C@H]([C@@H]([C@H](O4)CO5)O)O)O)Cl
InChI
InChI=1S/C23H25ClO7/c24-18-6-3-15(23-22(27)21(26)20(25)19(31-23)12-29-23)10-14(18)9-13-1-4-16(5-2-13)30-17-7-8-28-11-17/h1-6,10,17,19-22,25-27H,7-9,11-12H2/t17-,19+,20+,21-,22+,23+/m0/s1
InChIKey
IVFCHENAEMIEDX-DNNBANOASA-N
Compound name
(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.12888 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.13616 201.1
[M+Na]+ 471.11810 207.2
[M-H]- 447.12160 211.6
[M+NH4]+ 466.16270 211.8
[M+K]+ 487.09204 205.3
[M+H-H2O]+ 431.12614 196.4
[M+HCOO]- 493.12708 206.9
[M+CH3COO]- 507.14273 209.7
[M+Na-2H]- 469.10355 199.8
[M]+ 448.12833 204.1
[M]- 448.12943 204.1
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.