PubChemLite - Tak-029 (C19H23N5O7)

Structural Information

Molecular Formula

SMILES

COC(=O)C[C@H]1C(=O)N(CCN1C(=O)CNC(=O)C2=CC=C(C=C2)C(=N)N)CC(=O)O

InChI

InChI=1S/C19H23N5O7/c1-31-16(28)8-13-19(30)23(10-15(26)27)6-7-24(13)14(25)9-22-18(29)12-4-2-11(3-5-12)17(20)21/h2-5,13H,6-10H2,1H3,(H3,20,21)(H,22,29)(H,26,27)/t13-/m0/s1

InChIKey

CRFQJHNXTNBRQR-ZDUSSCGKSA-N

Compound name

2-[(3S)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(2-methoxy-2-oxoethyl)-2-oxopiperazin-1-yl]acetic acid

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]+	434.16704	195.5
[M+Na]+	456.14898	198.8
[M+NH4]+	451.19358	194.8
[M+K]+	472.12292	199.7
[M-H]-	432.15248	193.2
[M+Na-2H]-	454.13443	194.4
[M]+	433.15921	194.0
[M]-	433.16031	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.16704

195.5

[M+Na]+

456.14898

198.8

[M+NH4]+

451.19358

194.8

[M+K]+

472.12292

199.7

[M-H]-

432.15248

193.2

[M+Na-2H]-

454.13443

194.4

[M]+

433.15921

194.0

[M]-

433.16031

194.0

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

Tak-029

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe