PubChemLite - 168152-89-4 (C26H29N9O)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C(=O)NC2=NC(=NN12)N(CC)CC)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

InChI

InChI=1S/C26H29N9O/c1-4-9-22-21(24(36)27-25-28-26(31-35(22)25)34(5-2)6-3)16-17-12-14-18(15-13-17)19-10-7-8-11-20(19)23-29-32-33-30-23/h7-8,10-15H,4-6,9,16H2,1-3H3,(H,27,28,31,36)(H,29,30,32,33)

InChIKey

STOJFZHKRSTBNE-UHFFFAOYSA-N

Compound name

2-(diethylamino)-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

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]+	484.25678	217.8
[M+Na]+	506.23872	226.9
[M-H]-	482.24222	222.3
[M+NH4]+	501.28332	218.0
[M+K]+	522.21266	216.5
[M+H-H2O]+	466.24676	204.0
[M+HCOO]-	528.24770	230.8
[M+CH3COO]-	542.26335	223.5
[M+Na-2H]-	504.22417	216.7
[M]+	483.24895	221.1
[M]-	483.25005	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.25678

217.8

[M+Na]+

506.23872

226.9

[M-H]-

482.24222

222.3

[M+NH4]+

501.28332

218.0

[M+K]+

522.21266

216.5

[M+H-H2O]+

466.24676

204.0

[M+HCOO]-

528.24770

230.8

[M+CH3COO]-

542.26335

223.5

[M+Na-2H]-

504.22417

216.7

[M]+

483.24895

221.1

[M]-

483.25005

221.1

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

168152-89-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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