PubChemLite - Nsc668840 (C30H32N2O4)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=CC=C(C=C1)N2C(=O)C3C4CC(CCC4C5=C(C3C2=O)NC6=CC=CC=C65)C(C)(C)C

InChI

InChI=1S/C30H32N2O4/c1-16(33)36-19-12-10-18(11-13-19)32-28(34)25-22-15-17(30(2,3)4)9-14-20(22)24-21-7-5-6-8-23(21)31-27(24)26(25)29(32)35/h5-8,10-13,17,20,22,25-26,31H,9,14-15H2,1-4H3

InChIKey

NGHZDEOYHINSAY-UHFFFAOYSA-N

Compound name

[4-(9-tert-butyl-3,5-dioxo-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraen-4-yl)phenyl] acetate

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]+	485.24348	222.6
[M+Na]+	507.22542	228.8
[M-H]-	483.22892	228.7
[M+NH4]+	502.27002	234.1
[M+K]+	523.19936	221.8
[M+H-H2O]+	467.23346	214.4
[M+HCOO]-	529.23440	229.6
[M+CH3COO]-	543.25005	228.9
[M+Na-2H]-	505.21087	217.8
[M]+	484.23565	222.2
[M]-	484.23675	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.24348

222.6

[M+Na]+

507.22542

228.8

[M-H]-

483.22892

228.7

[M+NH4]+

502.27002

234.1

[M+K]+

523.19936

221.8

[M+H-H2O]+

467.23346

214.4

[M+HCOO]-

529.23440

229.6

[M+CH3COO]-

543.25005

228.9

[M+Na-2H]-

505.21087

217.8

[M]+

484.23565

222.2

[M]-

484.23675

222.2

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

Nsc668840

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe