PubChemLite - Carboxamide deriv. 4am (C27H33N3O5)

Structural Information

Molecular Formula

SMILES

CCCN(CCC1=CC=C(C=C1)CC2=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/C27H33N3O5/c1-3-14-30(15-13-19-9-11-21(12-10-19)16-20-7-5-4-6-8-20)26(32)25-24(29-18(2)31)22(28)17-23(35-25)27(33)34/h4-12,17,22,24-25H,3,13-16,28H2,1-2H3,(H,29,31)(H,33,34)/t22-,24+,25+/m0/s1

InChIKey

ICJUBDNDCIISKF-ICDZXHCJSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-benzylphenyl)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]+	480.24931	221.3
[M+Na]+	502.23125	221.4
[M-H]-	478.23475	229.6
[M+NH4]+	497.27585	225.3
[M+K]+	518.20519	219.8
[M+H-H2O]+	462.23929	210.0
[M+HCOO]-	524.24023	238.4
[M+CH3COO]-	538.25588	248.4
[M+Na-2H]-	500.21670	216.9
[M]+	479.24148	220.8
[M]-	479.24258	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.24931

221.3

[M+Na]+

502.23125

221.4

[M-H]-

478.23475

229.6

[M+NH4]+

497.27585

225.3

[M+K]+

518.20519

219.8

[M+H-H2O]+

462.23929

210.0

[M+HCOO]-

524.24023

238.4

[M+CH3COO]-

538.25588

248.4

[M+Na-2H]-

500.21670

216.9

[M]+

479.24148

220.8

[M]-

479.24258

220.8

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

Carboxamide deriv. 4am

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe