PubChemLite - Nsc693120 (C23H27N5O5)

Structural Information

Molecular Formula

SMILES

CN(C)CCN1C(=O)C2=C3C(=C(C=C2)NCCNCCO)C(=O)C4=C(N3C1=O)C=CC(=C4)O

InChI

InChI=1S/C23H27N5O5/c1-26(2)10-11-27-22(32)15-4-5-17(25-8-7-24-9-12-29)19-20(15)28(23(27)33)18-6-3-14(30)13-16(18)21(19)31/h3-6,13,24-25,29-30H,7-12H2,1-2H3

InChIKey

XEVGUVJEJMWICA-UHFFFAOYSA-N

Compound name

15-[2-(dimethylamino)ethyl]-5-hydroxy-10-[2-(2-hydroxyethylamino)ethylamino]-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione

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]+	454.20851	208.3
[M+Na]+	476.19045	217.2
[M-H]-	452.19395	210.9
[M+NH4]+	471.23505	216.6
[M+K]+	492.16439	212.5
[M+H-H2O]+	436.19849	197.6
[M+HCOO]-	498.19943	227.1
[M+CH3COO]-	512.21508	245.7
[M+Na-2H]-	474.17590	214.8
[M]+	453.20068	216.8
[M]-	453.20178	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.20851

208.3

[M+Na]+

476.19045

217.2

[M-H]-

452.19395

210.9

[M+NH4]+

471.23505

216.6

[M+K]+

492.16439

212.5

[M+H-H2O]+

436.19849

197.6

[M+HCOO]-

498.19943

227.1

[M+CH3COO]-

512.21508

245.7

[M+Na-2H]-

474.17590

214.8

[M]+

453.20068

216.8

[M]-

453.20178

216.8

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

Nsc693120

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe