PubChemLite - Tcmdc-125663 (C27H24N6O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCC4=CC=CC=C4)C(=O)NCC5=CN=CC=C5

InChI

InChI=1S/C27H24N6O2/c1-18-7-6-13-33-24(18)31-25-22(27(33)35)15-21(26(34)30-17-20-10-5-12-29-16-20)23(28)32(25)14-11-19-8-3-2-4-9-19/h2-10,12-13,15-16,28H,11,14,17H2,1H3,(H,30,34)

InChIKey

DGDJPNFRJHLNOU-UHFFFAOYSA-N

Compound name

6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

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]+	465.20336	216.2
[M+Na]+	487.18530	225.2
[M-H]-	463.18880	222.7
[M+NH4]+	482.22990	219.7
[M+K]+	503.15924	215.5
[M+H-H2O]+	447.19334	201.8
[M+HCOO]-	509.19428	233.6
[M+CH3COO]-	523.20993	223.0
[M+Na-2H]-	485.17075	222.9
[M]+	464.19553	218.1
[M]-	464.19663	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.20336

216.2

[M+Na]+

487.18530

225.2

[M-H]-

463.18880

222.7

[M+NH4]+

482.22990

219.7

[M+K]+

503.15924

215.5

[M+H-H2O]+

447.19334

201.8

[M+HCOO]-

509.19428

233.6

[M+CH3COO]-

523.20993

223.0

[M+Na-2H]-

485.17075

222.9

[M]+

464.19553

218.1

[M]-

464.19663

218.1

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

Tcmdc-125663

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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