PubChemLite - Carboxamide deriv. 4r (C21H37N3O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCN(CCC)C(=O)[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N)NC(=O)C

InChI

InChI=1S/C21H37N3O5/c1-4-6-7-8-9-10-11-13-24(12-5-2)20(26)19-18(23-15(3)25)16(22)14-17(29-19)21(27)28/h14,16,18-19H,4-13,22H2,1-3H3,(H,23,25)(H,27,28)/t16-,18+,19+/m0/s1

InChIKey

BJULSUJSTYFIBV-QXAKKESOSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-amino-2-[nonyl(propyl)carbamoyl]-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]+	412.28060	207.3
[M+Na]+	434.26254	207.3
[M-H]-	410.26604	209.1
[M+NH4]+	429.30714	215.2
[M+K]+	450.23648	207.0
[M+H-H2O]+	394.27058	198.4
[M+HCOO]-	456.27152	224.0
[M+CH3COO]-	470.28717	237.2
[M+Na-2H]-	432.24799	201.4
[M]+	411.27277	209.5
[M]-	411.27387	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.28060

207.3

[M+Na]+

434.26254

207.3

[M-H]-

410.26604

209.1

[M+NH4]+

429.30714

215.2

[M+K]+

450.23648

207.0

[M+H-H2O]+

394.27058

198.4

[M+HCOO]-

456.27152

224.0

[M+CH3COO]-

470.28717

237.2

[M+Na-2H]-

432.24799

201.4

[M]+

411.27277

209.5

[M]-

411.27387

209.5

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

Carboxamide deriv. 4r

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe