PubChemLite - Nsc691851 (C24H29N5O4)

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)OC)CCN(C)C

InChI

InChI=1S/C24H29N5O4/c1-26(2)11-10-25-18-8-7-16-21-20(18)22(30)17-14-15(33-5)6-9-19(17)29(21)24(32)28(23(16)31)13-12-27(3)4/h6-9,14,25H,10-13H2,1-5H3

InChIKey

BUBDQXPKYYLUQB-UHFFFAOYSA-N

Compound name

15-[2-(dimethylamino)ethyl]-10-[2-(dimethylamino)ethylamino]-5-methoxy-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]+	452.22923	211.9
[M+Na]+	474.21117	221.5
[M-H]-	450.21467	218.3
[M+NH4]+	469.25577	222.2
[M+K]+	490.18511	218.3
[M+H-H2O]+	434.21921	200.2
[M+HCOO]-	496.22015	233.5
[M+CH3COO]-	510.23580	253.1
[M+Na-2H]-	472.19662	217.4
[M]+	451.22140	223.8
[M]-	451.22250	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.22923

211.9

[M+Na]+

474.21117

221.5

[M-H]-

450.21467

218.3

[M+NH4]+

469.25577

222.2

[M+K]+

490.18511

218.3

[M+H-H2O]+

434.21921

200.2

[M+HCOO]-

496.22015

233.5

[M+CH3COO]-

510.23580

253.1

[M+Na-2H]-

472.19662

217.4

[M]+

451.22140

223.8

[M]-

451.22250

223.8

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

Nsc691851

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe