Amp579 (C22H28ClN5O3S)

Structural Information

Molecular Formula

SMILES

CCC(CC1=C(C=CS1)Cl)NC2=C3C=CN(C3=NC=N2)C4CC(C(C4O)O)C(=O)NCC

InChI

InChI=1S/C22H28ClN5O3S/c1-3-12(9-17-15(23)6-8-32-17)27-20-13-5-7-28(21(13)26-11-25-20)16-10-14(18(29)19(16)30)22(31)24-4-2/h5-8,11-12,14,16,18-19,29-30H,3-4,9-10H2,1-2H3,(H,24,31)(H,25,26,27)

InChIKey

CKQOOYMMAAPDKH-UHFFFAOYSA-N

Compound name

4-[4-[1-(3-chlorothiophen-2-yl)butan-2-ylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide

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]+	478.167406	211.5
[M+Na]+	500.149348	218.4
[M-H]-	476.152854	218.0
[M+NH4]+	495.193953	222.0
[M+K]+	516.123288	212.6
[M+H-H2O]+	460.157390	205.1
[M+HCOO]-	522.158331	220.2
[M+CH3COO]-	536.173981	219.1
[M+Na-2H]-	498.134796	204.7
[M]+	477.15958142	217.3
[M]-	477.16067858	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.167406

211.5

[M+Na]+

500.149348

218.4

[M-H]-

476.152854

218.0

[M+NH4]+

495.193953

222.0

[M+K]+

516.123288

212.6

[M+H-H2O]+

460.157390

205.1

[M+HCOO]-

522.158331

220.2

[M+CH3COO]-

536.173981

219.1

[M+Na-2H]-

498.134796

204.7

[M]+

477.15958142

217.3

[M]-

477.16067858

217.3

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

Amp579

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe