Chembl3544903 (C23H27N5O7)

Structural Information

Molecular Formula

SMILES

CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(COC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C#N

InChI

InChI=1S/C23H27N5O7/c1-22(2,8-24)14-4-13(7-28-12-26-11-27-28)5-15(6-14)23(3,9-25)10-34-21-18(31)16(29)17(30)19(35-21)20(32)33/h4-6,11-12,16-19,21,29-31H,7,10H2,1-3H3,(H,32,33)/t16-,17-,18+,19-,21?,23?/m0/s1

InChIKey

RCRSVHSRIMHUKO-JUVIALTQSA-N

Compound name

(2S,3S,4S,5R)-6-[2-cyano-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]propoxy]-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]+	486.198316	207.2
[M+Na]+	508.180258	212.2
[M-H]-	484.183764	206.2
[M+NH4]+	503.224863	206.6
[M+K]+	524.154198	209.8
[M+H-H2O]+	468.188300	189.2
[M+HCOO]-	530.189241	207.0
[M+CH3COO]-	544.204891	246.2
[M+Na-2H]-	506.165706	203.3
[M]+	485.19049142	198.1
[M]-	485.19158858	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.198316

207.2

[M+Na]+

508.180258

212.2

[M-H]-

484.183764

206.2

[M+NH4]+

503.224863

206.6

[M+K]+

524.154198

209.8

[M+H-H2O]+

468.188300

189.2

[M+HCOO]-

530.189241

207.0

[M+CH3COO]-

544.204891

246.2

[M+Na-2H]-

506.165706

203.3

[M]+

485.19049142

198.1

[M]-

485.19158858

198.1

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

Chembl3544903

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe