PubChemLite - 168152-90-7 (C28H32N10O)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C(=NC2=NC=NN12)NCCN3CCOCC3)CC4=CC=C(C=C4)C5=CC=CC=C5C6=NNN=N6

InChI

InChI=1S/C28H32N10O/c1-2-5-25-24(26(32-28-30-19-31-38(25)28)29-12-13-37-14-16-39-17-15-37)18-20-8-10-21(11-9-20)22-6-3-4-7-23(22)27-33-35-36-34-27/h3-4,6-11,19H,2,5,12-18H2,1H3,(H,29,30,31,32)(H,33,34,35,36)

InChIKey

YHTUPEKTSKCIPO-UHFFFAOYSA-N

Compound name

N-(2-morpholin-4-ylethyl)-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine

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]+	525.28334	221.7
[M+Na]+	547.26528	227.6
[M-H]-	523.26878	226.7
[M+NH4]+	542.30988	216.6
[M+K]+	563.23922	217.3
[M+H-H2O]+	507.27332	205.7
[M+HCOO]-	569.27426	229.3
[M+CH3COO]-	583.28991	224.9
[M+Na-2H]-	545.25073	219.9
[M]+	524.27551	220.5
[M]-	524.27661	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.28334

221.7

[M+Na]+

547.26528

227.6

[M-H]-

523.26878

226.7

[M+NH4]+

542.30988

216.6

[M+K]+

563.23922

217.3

[M+H-H2O]+

507.27332

205.7

[M+HCOO]-

569.27426

229.3

[M+CH3COO]-

583.28991

224.9

[M+Na-2H]-

545.25073

219.9

[M]+

524.27551

220.5

[M]-

524.27661

220.5

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

168152-90-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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