PubChemLite - Ds-1093a (C29H34N4O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NC(=N1)CC2CCN(CC2)C3=CC=C(C=C3)C4=CC=C(C=C4)C[C@H](C)O)C(=O)NCC(=O)O)O

InChI

InChI=1S/C29H34N4O5/c1-18(34)15-20-3-5-22(6-4-20)23-7-9-24(10-8-23)33-13-11-21(12-14-33)16-25-31-19(2)28(37)27(32-25)29(38)30-17-26(35)36/h3-10,18,21,34,37H,11-17H2,1-2H3,(H,30,38)(H,35,36)/t18-/m0/s1

InChIKey

INUWXIVLFZLXDW-SFHVURJKSA-N

Compound name

2-[[5-hydroxy-2-[[1-[4-[4-[(2S)-2-hydroxypropyl]phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]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]+	519.26018	226.3
[M+Na]+	541.24212	227.2
[M-H]-	517.24562	230.1
[M+NH4]+	536.28672	224.5
[M+K]+	557.21606	221.4
[M+H-H2O]+	501.25016	213.3
[M+HCOO]-	563.25110	234.2
[M+CH3COO]-	577.26675	245.0
[M+Na-2H]-	539.22757	221.3
[M]+	518.25235	222.3
[M]-	518.25345	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.26018

226.3

[M+Na]+

541.24212

227.2

[M-H]-

517.24562

230.1

[M+NH4]+

536.28672

224.5

[M+K]+

557.21606

221.4

[M+H-H2O]+

501.25016

213.3

[M+HCOO]-

563.25110

234.2

[M+CH3COO]-

577.26675

245.0

[M+Na-2H]-

539.22757

221.3

[M]+

518.25235

222.3

[M]-

518.25345

222.3

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

Ds-1093a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe