PubChemLite - Azelaprag (C25H29N7O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CN=C1)C2=NN=C(N2C3=C(C=CC=C3OC)OC)NS(=O)(=O)[C@@H](C)[C@H](C)C4=NC=C(C=N4)C

InChI

InChI=1S/C25H29N7O4S/c1-15-10-19(14-26-11-15)24-29-30-25(32(24)22-20(35-5)8-7-9-21(22)36-6)31-37(33,34)18(4)17(3)23-27-12-16(2)13-28-23/h7-14,17-18H,1-6H3,(H,30,31)/t17-,18-/m0/s1

InChIKey

DOMQFIFVDIAOOT-ROUUACIJSA-N

Compound name

(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylpyridin-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

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]+	524.20748	224.8
[M+Na]+	546.18942	232.7
[M-H]-	522.19292	231.7
[M+NH4]+	541.23402	224.4
[M+K]+	562.16336	226.2
[M+H-H2O]+	506.19746	213.1
[M+HCOO]-	568.19840	234.3
[M+CH3COO]-	582.21405	246.9
[M+Na-2H]-	544.17487	223.4
[M]+	523.19965	231.9
[M]-	523.20075	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.20748

224.8

[M+Na]+

546.18942

232.7

[M-H]-

522.19292

231.7

[M+NH4]+

541.23402

224.4

[M+K]+

562.16336

226.2

[M+H-H2O]+

506.19746

213.1

[M+HCOO]-

568.19840

234.3

[M+CH3COO]-

582.21405

246.9

[M+Na-2H]-

544.17487

223.4

[M]+

523.19965

231.9

[M]-

523.20075

231.9

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

Azelaprag

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe