PubChemLite - Carboxamide deriv. 4aj (C26H31N3O5)

Structural Information

Molecular Formula

SMILES

CCCN(CCC1=CC=C(C=C1)C2=CC=CC=C2)C(=O)[C@H]3[C@@H]([C@H](C=C(O3)C(=O)O)N)NC(=O)C

InChI

InChI=1S/C26H31N3O5/c1-3-14-29(15-13-18-9-11-20(12-10-18)19-7-5-4-6-8-19)25(31)24-23(28-17(2)30)21(27)16-22(34-24)26(32)33/h4-12,16,21,23-24H,3,13-15,27H2,1-2H3,(H,28,30)(H,32,33)/t21-,23+,24+/m0/s1

InChIKey

ZTGHZZFXEASVBV-QPTUXGOLSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic 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]+	466.23366	216.9
[M+Na]+	488.21560	217.5
[M-H]-	464.21910	225.5
[M+NH4]+	483.26020	221.5
[M+K]+	504.18954	216.1
[M+H-H2O]+	448.22364	205.8
[M+HCOO]-	510.22458	234.4
[M+CH3COO]-	524.24023	245.5
[M+Na-2H]-	486.20105	213.0
[M]+	465.22583	216.1
[M]-	465.22693	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.23366

216.9

[M+Na]+

488.21560

217.5

[M-H]-

464.21910

225.5

[M+NH4]+

483.26020

221.5

[M+K]+

504.18954

216.1

[M+H-H2O]+

448.22364

205.8

[M+HCOO]-

510.22458

234.4

[M+CH3COO]-

524.24023

245.5

[M+Na-2H]-

486.20105

213.0

[M]+

465.22583

216.1

[M]-

465.22693

216.1

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

Carboxamide deriv. 4aj

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe