PubChemLite - Zaurategrast (C26H25BrN4O3)

Structural Information

Molecular Formula

SMILES

C1CCC2(CC1)C(=C(C2=O)Br)N[C@@H](CC3=CC=C(C=C3)NC4=NC=CC5=C4C=NC=C5)C(=O)O

InChI

InChI=1S/C26H25BrN4O3/c27-21-22(26(23(21)32)10-2-1-3-11-26)31-20(25(33)34)14-16-4-6-18(7-5-16)30-24-19-15-28-12-8-17(19)9-13-29-24/h4-9,12-13,15,20,31H,1-3,10-11,14H2,(H,29,30)(H,33,34)/t20-/m0/s1

InChIKey

KYHVWHYLKOHLKA-FQEVSTJZSA-N

Compound name

(2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic 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]+	521.11828	215.2
[M+Na]+	543.10022	214.3
[M+NH4]+	538.14482	215.4
[M+K]+	559.07416	212.8
[M-H]-	519.10372	216.7
[M+Na-2H]-	541.08567	217.2
[M]+	520.11045	213.4
[M]-	520.11155	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.11828

215.2

[M+Na]+

543.10022

214.3

[M+NH4]+

538.14482

215.4

[M+K]+

559.07416

212.8

[M-H]-

519.10372

216.7

[M+Na-2H]-

541.08567

217.2

[M]+

520.11045

213.4

[M]-

520.11155

213.4

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

Zaurategrast

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe