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	200.8
[M+Na]+	464.19045	205.2
[M+NH4]+	459.23505	202.3
[M+K]+	480.16439	207.2
[M-H]-	440.19395	200.5
[M+Na-2H]-	462.17590	200.6
[M]+	441.20068	200.2
[M]-	441.20178	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.20851

200.8

[M+Na]+

464.19045

205.2

[M+NH4]+

459.23505

202.3

[M+K]+

480.16439

207.2

[M-H]-

440.19395

200.5

[M+Na-2H]-

462.17590

200.6

[M]+

441.20068

200.2

[M]-

441.20178

200.2

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