PubChemLite - Nsc699227 (C28H25N3O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)C(=O)N3CCCC3C=N2)OCCCN4C(=O)C5=CC=CC6=C5C(=CC=C6)C4=O

InChI

InChI=1S/C28H25N3O5/c1-35-23-14-21-22(29-16-18-8-4-11-30(18)28(21)34)15-24(23)36-13-5-12-31-26(32)19-9-2-6-17-7-3-10-20(25(17)19)27(31)33/h2-3,6-7,9-10,14-16,18H,4-5,8,11-13H2,1H3

InChIKey

SPXCLYIKWNQLOO-UHFFFAOYSA-N

Compound name

2-[3-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propyl]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]+	484.18668	220.9
[M+Na]+	506.16862	228.4
[M-H]-	482.17212	227.6
[M+NH4]+	501.21322	229.5
[M+K]+	522.14256	225.1
[M+H-H2O]+	466.17666	210.0
[M+HCOO]-	528.17760	230.9
[M+CH3COO]-	542.19325	227.3
[M+Na-2H]-	504.15407	220.3
[M]+	483.17885	222.2
[M]-	483.17995	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.18668

220.9

[M+Na]+

506.16862

228.4

[M-H]-

482.17212

227.6

[M+NH4]+

501.21322

229.5

[M+K]+

522.14256

225.1

[M+H-H2O]+

466.17666

210.0

[M+HCOO]-

528.17760

230.9

[M+CH3COO]-

542.19325

227.3

[M+Na-2H]-

504.15407

220.3

[M]+

483.17885

222.2

[M]-

483.17995

222.2

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

Nsc699227

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe