PubChemLite - Chembl318452 (C21H29N5O5)

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=C(N)N)NC(=O)C

InChI

InChI=1S/C21H29N5O5/c1-3-10-26(11-9-14-7-5-4-6-8-14)19(28)18-17(24-13(2)27)15(25-21(22)23)12-16(31-18)20(29)30/h4-8,12,15,17-18H,3,9-11H2,1-2H3,(H,24,27)(H,29,30)(H4,22,23,25)/t15-,17+,18+/m0/s1

InChIKey

NIDXIPGDCIYKEC-CGTJXYLNSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-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]+	432.22414	207.8
[M+Na]+	454.20608	207.5
[M-H]-	430.20958	214.2
[M+NH4]+	449.25068	213.9
[M+K]+	470.18002	208.2
[M+H-H2O]+	414.21412	197.3
[M+HCOO]-	476.21506	227.9
[M+CH3COO]-	490.23071	245.8
[M+Na-2H]-	452.19153	203.8
[M]+	431.21631	205.5
[M]-	431.21741	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.22414

207.8

[M+Na]+

454.20608

207.5

[M-H]-

430.20958

214.2

[M+NH4]+

449.25068

213.9

[M+K]+

470.18002

208.2

[M+H-H2O]+

414.21412

197.3

[M+HCOO]-

476.21506

227.9

[M+CH3COO]-

490.23071

245.8

[M+Na-2H]-

452.19153

203.8

[M]+

431.21631

205.5

[M]-

431.21741

205.5

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

Chembl318452

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe