PubChemLite - Nsc699228 (C29H27N3O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)C(=O)N3CCCC3C=N2)OCCCCN4C(=O)C5=CC=CC6=C5C(=CC=C6)C4=O

InChI

InChI=1S/C29H27N3O5/c1-36-24-15-22-23(30-17-19-9-6-13-31(19)29(22)35)16-25(24)37-14-3-2-12-32-27(33)20-10-4-7-18-8-5-11-21(26(18)20)28(32)34/h4-5,7-8,10-11,15-17,19H,2-3,6,9,12-14H2,1H3

InChIKey

WKVYSVHKRDKKEU-UHFFFAOYSA-N

Compound name

2-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butyl]benzo[de]isoquinoline-1,3-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]+	498.20235	225.0
[M+Na]+	520.18429	232.1
[M-H]-	496.18779	231.5
[M+NH4]+	515.22889	233.1
[M+K]+	536.15823	228.6
[M+H-H2O]+	480.19233	214.0
[M+HCOO]-	542.19327	234.7
[M+CH3COO]-	556.20892	231.0
[M+Na-2H]-	518.16974	223.9
[M]+	497.19452	226.6
[M]-	497.19562	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.20235

225.0

[M+Na]+

520.18429

232.1

[M-H]-

496.18779

231.5

[M+NH4]+

515.22889

233.1

[M+K]+

536.15823

228.6

[M+H-H2O]+

480.19233

214.0

[M+HCOO]-

542.19327

234.7

[M+CH3COO]-

556.20892

231.0

[M+Na-2H]-

518.16974

223.9

[M]+

497.19452

226.6

[M]-

497.19562

226.6

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

Nsc699228

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe