PubChemLite - Bdbm5005 (C24H28N2O4)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H](CC(=C[C@H]1OC(CC2=CC=CC=C2)CC3=CC=CC=C3)C(=O)O)N

InChI

InChI=1S/C24H28N2O4/c1-16(27)26-23-21(25)14-19(24(28)29)15-22(23)30-20(12-17-8-4-2-5-9-17)13-18-10-6-3-7-11-18/h2-11,15,20-23H,12-14,25H2,1H3,(H,26,27)(H,28,29)/t21-,22+,23+/m0/s1

InChIKey

QSJHZDKKICVMRR-YTFSRNRJSA-N

Compound name

(3R,4R,5S)-4-acetamido-5-amino-3-(1,3-diphenylpropan-2-yloxy)cyclohexene-1-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]+	409.21218	199.2
[M+Na]+	431.19412	200.3
[M-H]-	407.19762	205.7
[M+NH4]+	426.23872	207.1
[M+K]+	447.16806	196.4
[M+H-H2O]+	391.20216	189.1
[M+HCOO]-	453.20310	216.6
[M+CH3COO]-	467.21875	228.4
[M+Na-2H]-	429.17957	196.6
[M]+	408.20435	195.5
[M]-	408.20545	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.21218

199.2

[M+Na]+

431.19412

200.3

[M-H]-

407.19762

205.7

[M+NH4]+

426.23872

207.1

[M+K]+

447.16806

196.4

[M+H-H2O]+

391.20216

189.1

[M+HCOO]-

453.20310

216.6

[M+CH3COO]-

467.21875

228.4

[M+Na-2H]-

429.17957

196.6

[M]+

408.20435

195.5

[M]-

408.20545

195.5

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

Bdbm5005

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe