PubChemLite - Zaurategrast ethyl ester (C28H29BrN4O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](CC1=CC=C(C=C1)NC2=NC=CC3=C2C=NC=C3)NC4=C(C(=O)C45CCCCC5)Br

InChI

InChI=1S/C28H29BrN4O3/c1-2-36-27(35)22(33-24-23(29)25(34)28(24)12-4-3-5-13-28)16-18-6-8-20(9-7-18)32-26-21-17-30-14-10-19(21)11-15-31-26/h6-11,14-15,17,22,33H,2-5,12-13,16H2,1H3,(H,31,32)/t22-/m0/s1

InChIKey

QCYAXXZCQKMTMO-QFIPXVFZSA-N

Compound name

ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate

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]+	549.14958	217.6
[M+Na]+	571.13152	221.0
[M-H]-	547.13502	226.8
[M+NH4]+	566.17612	219.2
[M+K]+	587.10546	212.6
[M+H-H2O]+	531.13956	205.9
[M+HCOO]-	593.14050	229.0
[M+CH3COO]-	607.15615	248.8
[M+Na-2H]-	569.11697	219.9
[M]+	548.14175	240.8
[M]-	548.14285	240.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.14958

217.6

[M+Na]+

571.13152

221.0

[M-H]-

547.13502

226.8

[M+NH4]+

566.17612

219.2

[M+K]+

587.10546

212.6

[M+H-H2O]+

531.13956

205.9

[M+HCOO]-

593.14050

229.0

[M+CH3COO]-

607.15615

248.8

[M+Na-2H]-

569.11697

219.9

[M]+

548.14175

240.8

[M]-

548.14285

240.8

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

Zaurategrast ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe