PubChemLite - Chembl291455 (C19H32N4O7)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)OCC2CCCCC2)C(=O)O)N=C(N)N

InChI

InChI=1S/C19H32N4O7/c1-10(25)22-15-12(23-19(20)21)7-14(18(27)28)30-17(15)16(13(26)8-24)29-9-11-5-3-2-4-6-11/h7,11-13,15-17,24,26H,2-6,8-9H2,1H3,(H,22,25)(H,27,28)(H4,20,21,23)/t12-,13+,15+,16+,17+/m0/s1

InChIKey

POPAGUWEGLYZGZ-IHWGESPNSA-N

Compound name

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(cyclohexylmethoxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-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]+	429.23438	200.6
[M+Na]+	451.21632	197.1
[M-H]-	427.21982	201.8
[M+NH4]+	446.26092	204.6
[M+K]+	467.19026	198.5
[M+H-H2O]+	411.22436	191.5
[M+HCOO]-	473.22530	211.8
[M+CH3COO]-	487.24095	236.2
[M+Na-2H]-	449.20177	194.0
[M]+	428.22655	192.5
[M]-	428.22765	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.23438

200.6

[M+Na]+

451.21632

197.1

[M-H]-

427.21982

201.8

[M+NH4]+

446.26092

204.6

[M+K]+

467.19026

198.5

[M+H-H2O]+

411.22436

191.5

[M+HCOO]-

473.22530

211.8

[M+CH3COO]-

487.24095

236.2

[M+Na-2H]-

449.20177

194.0

[M]+

428.22655

192.5

[M]-

428.22765

192.5

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

Chembl291455

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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