PubChemLite - Nsc629021 (C31H21N3O2)

Structural Information

Molecular Formula

SMILES

C1/C=C\CN2C3=CC=CC=C3C4=C5C(=C6C7=CC=CC=C7N1C6=C42)C(=O)N(C5=O)CC8=CC=CC=C8

InChI

InChI=1S/C31H21N3O2/c35-30-26-24-20-12-4-6-14-22(20)32-16-8-9-17-33-23-15-7-5-13-21(23)25(29(33)28(24)32)27(26)31(36)34(30)18-19-10-2-1-3-11-19/h1-15H,16-18H2/b9-8-

InChIKey

UEJNGLCATPTPMT-HJWRWDBZSA-N

Compound name

(16Z)-4-benzyl-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,16,20,22,24,26-decaene-3,5-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]+	468.17068	211.2
[M+Na]+	490.15262	217.3
[M-H]-	466.15612	215.1
[M+NH4]+	485.19722	217.4
[M+K]+	506.12656	213.4
[M+H-H2O]+	450.16066	204.6
[M+HCOO]-	512.16160	216.8
[M+CH3COO]-	526.17725	212.7
[M+Na-2H]-	488.13807	205.5
[M]+	467.16285	213.4
[M]-	467.16395	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.17068

211.2

[M+Na]+

490.15262

217.3

[M-H]-

466.15612

215.1

[M+NH4]+

485.19722

217.4

[M+K]+

506.12656

213.4

[M+H-H2O]+

450.16066

204.6

[M+HCOO]-

512.16160

216.8

[M+CH3COO]-

526.17725

212.7

[M+Na-2H]-

488.13807

205.5

[M]+

467.16285

213.4

[M]-

467.16395

213.4

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

Nsc629021

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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