PubChemLite - Nsc695944 (C23H29N7O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCN)CCCNC2=C3C4=C(C=C2)N=NN4C5=CC=CC=C5C3=O

InChI

InChI=1S/C23H29N7O/c24-9-3-11-28-13-15-29(16-14-28)12-4-10-25-18-7-8-19-22-21(18)23(31)17-5-1-2-6-20(17)30(22)27-26-19/h1-2,5-8,25H,3-4,9-16,24H2

InChIKey

ISULYLWPNSWGIQ-UHFFFAOYSA-N

Compound name

10-[3-[4-(3-aminopropyl)piperazin-1-yl]propylamino]-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one

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]+	420.25063	201.2
[M+Na]+	442.23257	208.2
[M-H]-	418.23607	202.4
[M+NH4]+	437.27717	208.6
[M+K]+	458.20651	199.6
[M+H-H2O]+	402.24061	188.3
[M+HCOO]-	464.24155	214.3
[M+CH3COO]-	478.25720	207.6
[M+Na-2H]-	440.21802	205.7
[M]+	419.24280	202.1
[M]-	419.24390	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.25063

201.2

[M+Na]+

442.23257

208.2

[M-H]-

418.23607

202.4

[M+NH4]+

437.27717

208.6

[M+K]+

458.20651

199.6

[M+H-H2O]+

402.24061

188.3

[M+HCOO]-

464.24155

214.3

[M+CH3COO]-

478.25720

207.6

[M+Na-2H]-

440.21802

205.7

[M]+

419.24280

202.1

[M]-

419.24390

202.1

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

Nsc695944

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe