PubChemLite - 106087-45-0 (C27H36N8O2)

Structural Information

Molecular Formula

SMILES

CC1C(=NN(C2=NC3=C(N12)C(=O)N(C(=O)N3C)CN4CCCCC4)CN5CCCCC5)C6=CC=CC=C6

InChI

InChI=1S/C27H36N8O2/c1-20-22(21-12-6-3-7-13-21)29-34(19-32-16-10-5-11-17-32)26-28-24-23(35(20)26)25(36)33(27(37)30(24)2)18-31-14-8-4-9-15-31/h3,6-7,12-13,20H,4-5,8-11,14-19H2,1-2H3

InChIKey

UDUGWGFPLWIWNI-UHFFFAOYSA-N

Compound name

4,9-dimethyl-3-phenyl-1,7-bis(piperidin-1-ylmethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

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]+	505.30338	234.1
[M+Na]+	527.28532	240.5
[M-H]-	503.28882	237.0
[M+NH4]+	522.32992	232.4
[M+K]+	543.25926	229.9
[M+H-H2O]+	487.29336	217.1
[M+HCOO]-	549.29430	236.7
[M+CH3COO]-	563.30995	236.5
[M+Na-2H]-	525.27077	228.8
[M]+	504.29555	229.5
[M]-	504.29665	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.30338

234.1

[M+Na]+

527.28532

240.5

[M-H]-

503.28882

237.0

[M+NH4]+

522.32992

232.4

[M+K]+

543.25926

229.9

[M+H-H2O]+

487.29336

217.1

[M+HCOO]-

549.29430

236.7

[M+CH3COO]-

563.30995

236.5

[M+Na-2H]-

525.27077

228.8

[M]+

504.29555

229.5

[M]-

504.29665

229.5

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

106087-45-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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