PubChemLite - Rongliflozin (C23H27ClO7)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Rongliflozin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe