PubChemLite - Sirpiglenastat (C22H27N5O5)

Structural Information

Molecular Formula

SMILES

CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)C

InChI

InChI=1S/C22H27N5O5/c1-13(2)32-22(31)19(9-8-16(29)12-25-23)27-21(30)20(26-14(3)28)10-15-11-24-18-7-5-4-6-17(15)18/h4-7,11-13,19-20,24H,8-10H2,1-3H3,(H,26,28)(H,27,30)/t19-,20-/m0/s1

InChIKey

LQNMCWOJACNQQM-PMACEKPBSA-N

Compound name

propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate

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]+	442.20851	205.2
[M+Na]+	464.19045	204.6
[M-H]-	440.19395	207.3
[M+NH4]+	459.23505	213.0
[M+K]+	480.16439	198.1
[M+H-H2O]+	424.19849	200.6
[M+HCOO]-	486.19943	225.5
[M+CH3COO]-	500.21508	230.7
[M+Na-2H]-	462.17590	205.0
[M]+	441.20068	203.9
[M]-	441.20178	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.20851

205.2

[M+Na]+

464.19045

204.6

[M-H]-

440.19395

207.3

[M+NH4]+

459.23505

213.0

[M+K]+

480.16439

198.1

[M+H-H2O]+

424.19849

200.6

[M+HCOO]-

486.19943

225.5

[M+CH3COO]-

500.21508

230.7

[M+Na-2H]-

462.17590

205.0

[M]+

441.20068

203.9

[M]-

441.20178

203.9

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

Sirpiglenastat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe