PubChemLite - 510761-57-6 (C27H24N6O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4=CN=CC=C4)C(=O)NC(C)C5=CC=CC=C5

InChI

InChI=1S/C27H24N6O2/c1-17-8-7-13-32-24(17)31-25-22(27(32)35)14-21(23(28)33(25)16-19-9-6-12-29-15-19)26(34)30-18(2)20-10-4-3-5-11-20/h3-15,18,28H,16H2,1-2H3,(H,30,34)

InChIKey

UUSMEHDVSFFTBU-UHFFFAOYSA-N

Compound name

6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-7-(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	215.7
[M+Na]+	487.18530	224.3
[M-H]-	463.18880	222.4
[M+NH4]+	482.22990	219.1
[M+K]+	503.15924	215.4
[M+H-H2O]+	447.19334	201.6
[M+HCOO]-	509.19428	232.1
[M+CH3COO]-	523.20993	222.5
[M+Na-2H]-	485.17075	221.5
[M]+	464.19553	217.2
[M]-	464.19663	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.20336

215.7

[M+Na]+

487.18530

224.3

[M-H]-

463.18880

222.4

[M+NH4]+

482.22990

219.1

[M+K]+

503.15924

215.4

[M+H-H2O]+

447.19334

201.6

[M+HCOO]-

509.19428

232.1

[M+CH3COO]-

523.20993

222.5

[M+Na-2H]-

485.17075

221.5

[M]+

464.19553

217.2

[M]-

464.19663

217.2

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

510761-57-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe