PubChemLite - Nsc626389 (C30H26N2O2)

Structural Information

Molecular Formula

SMILES

C1CC2C(CC1C3=CC=CC=C3)C4C(C5=C2C6=CC=CC=C6N5)C(=O)N(C4=O)C7=CC=CC=C7

InChI

InChI=1S/C30H26N2O2/c33-29-26-23-17-19(18-9-3-1-4-10-18)15-16-21(23)25-22-13-7-8-14-24(22)31-28(25)27(26)30(34)32(29)20-11-5-2-6-12-20/h1-14,19,21,23,26-27,31H,15-17H2

InChIKey

YKOVYEGTSACEOH-UHFFFAOYSA-N

Compound name

4,9-diphenyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-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]+	447.20671	208.3
[M+Na]+	469.18865	215.3
[M-H]-	445.19215	217.3
[M+NH4]+	464.23325	220.5
[M+K]+	485.16259	205.3
[M+H-H2O]+	429.19669	197.2
[M+HCOO]-	491.19763	218.9
[M+CH3COO]-	505.21328	215.4
[M+Na-2H]-	467.17410	204.8
[M]+	446.19888	203.8
[M]-	446.19998	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.20671

208.3

[M+Na]+

469.18865

215.3

[M-H]-

445.19215

217.3

[M+NH4]+

464.23325

220.5

[M+K]+

485.16259

205.3

[M+H-H2O]+

429.19669

197.2

[M+HCOO]-

491.19763

218.9

[M+CH3COO]-

505.21328

215.4

[M+Na-2H]-

467.17410

204.8

[M]+

446.19888

203.8

[M]-

446.19998

203.8

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

Nsc626389

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe