PubChemLite - Velagliflozin (C23H25NO5)

Structural Information

Molecular Formula

SMILES

C1CC1C2=CC=C(C=C2)CC3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C#N

InChI

InChI=1S/C23H25NO5/c24-11-17-8-7-16(23-22(28)21(27)20(26)19(12-25)29-23)10-18(17)9-13-1-3-14(4-2-13)15-5-6-15/h1-4,7-8,10,15,19-23,25-28H,5-6,9,12H2/t19-,20-,21+,22-,23+/m1/s1

InChIKey

SENUNDCNOYAWGN-ZQGJOIPISA-N

Compound name

2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

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]+	396.18056	193.4
[M+Na]+	418.16250	206.5
[M+NH4]+	413.20710	196.8
[M+K]+	434.13644	198.9
[M-H]-	394.16600	198.4
[M+Na-2H]-	416.14795	197.9
[M]+	395.17273	196.9
[M]-	395.17383	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.18056

193.4

[M+Na]+

418.16250

206.5

[M+NH4]+

413.20710

196.8

[M+K]+

434.13644

198.9

[M-H]-

394.16600

198.4

[M+Na-2H]-

416.14795

197.9

[M]+

395.17273

196.9

[M]-

395.17383

196.9

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

Velagliflozin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe