PubChemLite - Siremadlin (C26H24Cl2N6O4)

Structural Information

Molecular Formula

SMILES

CC(C)N1C2=C(C(=O)N([C@H]2C3=CC=C(C=C3)Cl)C4=CC(=CN(C4=O)C)Cl)N=C1C5=CN=C(N=C5OC)OC

InChI

InChI=1S/C26H24Cl2N6O4/c1-13(2)33-21-19(30-22(33)17-11-29-26(38-5)31-23(17)37-4)25(36)34(18-10-16(28)12-32(3)24(18)35)20(21)14-6-8-15(27)9-7-14/h6-13,20H,1-5H3/t20-/m0/s1

InChIKey

AGBSXNCBIWWLHD-FQEVSTJZSA-N

Compound name

(4S)-5-(5-chloro-1-methyl-2-oxopyridin-3-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-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]+	555.13088	231.2
[M+Na]+	577.11282	243.6
[M-H]-	553.11632	238.9
[M+NH4]+	572.15742	234.0
[M+K]+	593.08676	236.0
[M+H-H2O]+	537.12086	218.5
[M+HCOO]-	599.12180	235.2
[M+CH3COO]-	613.13745	238.0
[M+Na-2H]-	575.09827	222.9
[M]+	554.12305	241.5
[M]-	554.12415	241.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.13088

231.2

[M+Na]+

577.11282

243.6

[M-H]-

553.11632

238.9

[M+NH4]+

572.15742

234.0

[M+K]+

593.08676

236.0

[M+H-H2O]+

537.12086

218.5

[M+HCOO]-

599.12180

235.2

[M+CH3COO]-

613.13745

238.0

[M+Na-2H]-

575.09827

222.9

[M]+

554.12305

241.5

[M]-

554.12415

241.5

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

Siremadlin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe