2326428-19-5 (C26H39N7O3)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(C=NN2C(=C1)NC3CCN(CC3)C(=O)O[C@H]4CCN(C4)C(=O)/C=C/CN(C)C)C(C)C

InChI

InChI=1S/C26H39N7O3/c1-18(2)22-16-27-33-23(15-19(3)28-25(22)33)29-20-8-12-31(13-9-20)26(35)36-21-10-14-32(17-21)24(34)7-6-11-30(4)5/h6-7,15-16,18,20-21,29H,8-14,17H2,1-5H3/b7-6+/t21-/m0/s1

InChIKey

GRDAHPJRLCTJNA-BXKJMJEDSA-N

Compound name

[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate

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]+	498.31871	222.5
[M+Na]+	520.30065	224.2
[M-H]-	496.30415	227.7
[M+NH4]+	515.34525	226.9
[M+K]+	536.27459	220.5
[M+H-H2O]+	480.30869	210.7
[M+HCOO]-	542.30963	233.8
[M+CH3COO]-	556.32528	248.9
[M+Na-2H]-	518.28610	214.9
[M]+	497.31088	222.4
[M]-	497.31198	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.31871

222.5

[M+Na]+

520.30065

224.2

[M-H]-

496.30415

227.7

[M+NH4]+

515.34525

226.9

[M+K]+

536.27459

220.5

[M+H-H2O]+

480.30869

210.7

[M+HCOO]-

542.30963

233.8

[M+CH3COO]-

556.32528

248.9

[M+Na-2H]-

518.28610

214.9

[M]+

497.31088

222.4

[M]-

497.31198

222.4

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

2326428-19-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe