Empagliflozin-glucuronide (m566/1) (C25H29ClO12)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O)Cl)O

InChI

InChI=1S/C25H29ClO12/c26-14-6-3-11(8-12(14)7-10-1-4-13(27)5-2-10)22-19(31)17(29)16(28)15(37-22)9-36-25-21(33)18(30)20(32)23(38-25)24(34)35/h1-6,8,15-23,25,27-33H,7,9H2,(H,34,35)/t15-,16-,17+,18+,19-,20+,21-,22+,23+,25?/m1/s1

InChIKey

LZSGLUDKRGYZNW-WZUYINFSSA-N

Compound name

(2S,3S,4S,5R)-6-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	557.142046	224.3
[M+Na]+	579.123988	226.6
[M-H]-	555.127494	228.4
[M+NH4]+	574.168593	221.5
[M+K]+	595.097928	226.9
[M+H-H2O]+	539.132030	215.9
[M+HCOO]-	601.132971	221.7
[M+CH3COO]-	615.148621	242.0
[M+Na-2H]-	577.109436	217.2
[M]+	556.13422142	224.6
[M]-	556.13531858	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.142046

224.3

[M+Na]+

579.123988

226.6

[M-H]-

555.127494

228.4

[M+NH4]+

574.168593

221.5

[M+K]+

595.097928

226.9

[M+H-H2O]+

539.132030

215.9

[M+HCOO]-

601.132971

221.7

[M+CH3COO]-

615.148621

242.0

[M+Na-2H]-

577.109436

217.2

[M]+

556.13422142

224.6

[M]-

556.13531858

224.6

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

Empagliflozin-glucuronide (m566/1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe