PubChemLite - Nsc698959 (C23H26N6O5)

Structural Information

Molecular Formula

SMILES

CN(C)CCNC1=C2C3=C(C=C1)C(=O)N(C(=O)N3C4=C(C2=O)C=C(C=C4)[N+](=O)[O-])CCN(C)C

InChI

InChI=1S/C23H26N6O5/c1-25(2)10-9-24-17-7-6-15-20-19(17)21(30)16-13-14(29(33)34)5-8-18(16)28(20)23(32)27(22(15)31)12-11-26(3)4/h5-8,13,24H,9-12H2,1-4H3

InChIKey

UAPCXYAZNSSWPA-UHFFFAOYSA-N

Compound name

15-[2-(dimethylamino)ethyl]-10-[2-(dimethylamino)ethylamino]-5-nitro-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]+	467.20375	209.5
[M+Na]+	489.18569	216.6
[M-H]-	465.18919	215.6
[M+NH4]+	484.23029	217.7
[M+K]+	505.15963	209.8
[M+H-H2O]+	449.19373	202.1
[M+HCOO]-	511.19467	231.8
[M+CH3COO]-	525.21032	248.7
[M+Na-2H]-	487.17114	218.3
[M]+	466.19592	217.7
[M]-	466.19702	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.20375

209.5

[M+Na]+

489.18569

216.6

[M-H]-

465.18919

215.6

[M+NH4]+

484.23029

217.7

[M+K]+

505.15963

209.8

[M+H-H2O]+

449.19373

202.1

[M+HCOO]-

511.19467

231.8

[M+CH3COO]-

525.21032

248.7

[M+Na-2H]-

487.17114

218.3

[M]+

466.19592

217.7

[M]-

466.19702

217.7

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

Nsc698959

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe