Xmd8-92 (C26H30N6O3)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)N2CCC(CC2)O)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4C)C

InChI

InChI=1S/C26H30N6O3/c1-4-35-23-15-17(32-13-11-18(33)12-14-32)9-10-20(23)28-26-27-16-22-24(29-26)30(2)21-8-6-5-7-19(21)25(34)31(22)3/h5-10,15-16,18,33H,4,11-14H2,1-3H3,(H,27,28,29)

InChIKey

QAPAJIZPZGWAND-UHFFFAOYSA-N

Compound name

2-[2-ethoxy-4-(4-hydroxypiperidin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-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]+	475.245226	225.7
[M+Na]+	497.227168	232.2
[M-H]-	473.230674	230.2
[M+NH4]+	492.271773	227.6
[M+K]+	513.201108	229.3
[M+H-H2O]+	457.235210	210.8
[M+HCOO]-	519.236151	233.8
[M+CH3COO]-	533.251801	230.1
[M+Na-2H]-	495.212616	225.6
[M]+	474.23740142	221.6
[M]-	474.23849858	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.245226

225.7

[M+Na]+

497.227168

232.2

[M-H]-

473.230674

230.2

[M+NH4]+

492.271773

227.6

[M+K]+

513.201108

229.3

[M+H-H2O]+

457.235210

210.8

[M+HCOO]-

519.236151

233.8

[M+CH3COO]-

533.251801

230.1

[M+Na-2H]-

495.212616

225.6

[M]+

474.23740142

221.6

[M]-

474.23849858

221.6

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

Xmd8-92

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe