PubChemLite - Carboxamide deriv. 4af (C21H29N3O6)

Structural Information

Molecular Formula

SMILES

CCCN(CCC1=CC=C(C=C1)OC)C(=O)[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)N)NC(=O)C

InChI

InChI=1S/C21H29N3O6/c1-4-10-24(11-9-14-5-7-15(29-3)8-6-14)20(26)19-18(23-13(2)25)16(22)12-17(30-19)21(27)28/h5-8,12,16,18-19H,4,9-11,22H2,1-3H3,(H,23,25)(H,27,28)/t16-,18+,19+/m0/s1

InChIKey

YXVWZXNBJBBMNW-QXAKKESOSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-methoxyphenyl)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]+	420.21291	203.3
[M+Na]+	442.19485	204.9
[M-H]-	418.19835	209.2
[M+NH4]+	437.23945	210.4
[M+K]+	458.16879	205.3
[M+H-H2O]+	402.20289	193.6
[M+HCOO]-	464.20383	221.5
[M+CH3COO]-	478.21948	237.0
[M+Na-2H]-	440.18030	199.5
[M]+	419.20508	204.8
[M]-	419.20618	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.21291

203.3

[M+Na]+

442.19485

204.9

[M-H]-

418.19835

209.2

[M+NH4]+

437.23945

210.4

[M+K]+

458.16879

205.3

[M+H-H2O]+

402.20289

193.6

[M+HCOO]-

464.20383

221.5

[M+CH3COO]-

478.21948

237.0

[M+Na-2H]-

440.18030

199.5

[M]+

419.20508

204.8

[M]-

419.20618

204.8

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

Carboxamide deriv. 4af

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe