PubChemLite - Chembl350474 (C22H29N3O5)

Structural Information

Molecular Formula

SMILES

CCCN(CCC1=CC=CC=C1)C(=O)[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)N)NC(=O)C3CC3

InChI

InChI=1S/C22H29N3O5/c1-2-11-25(12-10-14-6-4-3-5-7-14)21(27)19-18(24-20(26)15-8-9-15)16(23)13-17(30-19)22(28)29/h3-7,13,15-16,18-19H,2,8-12,23H2,1H3,(H,24,26)(H,28,29)/t16-,18+,19+/m0/s1

InChIKey

RVJGZMJRZCICFV-QXAKKESOSA-N

Compound name

(2R,3R,4S)-4-amino-3-(cyclopropanecarbonylamino)-2-[2-phenylethyl(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]+	416.21800	193.1
[M+Na]+	438.19994	195.8
[M-H]-	414.20344	202.3
[M+NH4]+	433.24454	196.0
[M+K]+	454.17388	193.6
[M+H-H2O]+	398.20798	184.4
[M+HCOO]-	460.20892	211.6
[M+CH3COO]-	474.22457	235.7
[M+Na-2H]-	436.18539	191.1
[M]+	415.21017	195.1
[M]-	415.21127	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.21800

193.1

[M+Na]+

438.19994

195.8

[M-H]-

414.20344

202.3

[M+NH4]+

433.24454

196.0

[M+K]+

454.17388

193.6

[M+H-H2O]+

398.20798

184.4

[M+HCOO]-

460.20892

211.6

[M+CH3COO]-

474.22457

235.7

[M+Na-2H]-

436.18539

191.1

[M]+

415.21017

195.1

[M]-

415.21127

195.1

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

Chembl350474

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe