PubChemLite - Chembl4301162 (C25H30N3O8)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@@H]([C@H]1CCCCN1C(=O)OC[N+]2=CC=CC(=C2)C(=O)N[C@@H](CO)C(=O)O)C3=CC=CC=C3

InChI

InChI=1S/C25H29N3O8/c1-35-24(33)21(17-8-3-2-4-9-17)20-11-5-6-13-28(20)25(34)36-16-27-12-7-10-18(14-27)22(30)26-19(15-29)23(31)32/h2-4,7-10,12,14,19-21,29H,5-6,11,13,15-16H2,1H3,(H-,26,30,31,32)/p+1/t19-,20+,21+/m0/s1

InChIKey

UBZPNQRBUOBBLN-PWRODBHTSA-O

Compound name

(2S)-3-hydroxy-2-[[1-[[(2R)-2-[(1R)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic 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]+	501.21056	214.9
[M+Na]+	523.19250	212.2
[M-H]-	499.19600	217.6
[M+NH4]+	518.23710	214.7
[M+K]+	539.16644	205.8
[M+H-H2O]+	483.20054	206.2
[M+HCOO]-	545.20148	223.7
[M+CH3COO]-	559.21713	229.0
[M+Na-2H]-	521.17795	212.8
[M]+	500.20273	211.3
[M]-	500.20383	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.21056

214.9

[M+Na]+

523.19250

212.2

[M-H]-

499.19600

217.6

[M+NH4]+

518.23710

214.7

[M+K]+

539.16644

205.8

[M+H-H2O]+

483.20054

206.2

[M+HCOO]-

545.20148

223.7

[M+CH3COO]-

559.21713

229.0

[M+Na-2H]-

521.17795

212.8

[M]+

500.20273

211.3

[M]-

500.20383

211.3

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

Chembl4301162

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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