PubChemLite - Azd8154 (C27H29N5O4S2)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)NC2=NC(=CC=C2)N3CCCC3=O)C4=CC5=C(C(=C4)S(=O)(=O)C)C(=O)N(C5)[C@@H](C)C6CC6

InChI

InChI=1S/C27H29N5O4S2/c1-15-25(37-27(28-15)30-21-6-4-7-22(29-21)31-11-5-8-23(31)33)18-12-19-14-32(16(2)17-9-10-17)26(34)24(19)20(13-18)38(3,35)36/h4,6-7,12-13,16-17H,5,8-11,14H2,1-3H3,(H,28,29,30)/t16-/m0/s1

InChIKey

XOMFDZJQLSPGGV-INIZCTEOSA-N

Compound name

2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-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]+	552.17338	225.1
[M+Na]+	574.15532	234.4
[M-H]-	550.15882	237.5
[M+NH4]+	569.19992	227.7
[M+K]+	590.12926	227.0
[M+H-H2O]+	534.16336	221.4
[M+HCOO]-	596.16430	231.9
[M+CH3COO]-	610.17995	231.8
[M+Na-2H]-	572.14077	217.5
[M]+	551.16555	232.2
[M]-	551.16665	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.17338

225.1

[M+Na]+

574.15532

234.4

[M-H]-

550.15882

237.5

[M+NH4]+

569.19992

227.7

[M+K]+

590.12926

227.0

[M+H-H2O]+

534.16336

221.4

[M+HCOO]-

596.16430

231.9

[M+CH3COO]-

610.17995

231.8

[M+Na-2H]-

572.14077

217.5

[M]+

551.16555

232.2

[M]-

551.16665

232.2

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

Azd8154

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe