PubChemLite - Chembl418434 (C19H34N6O8)

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)OC(=O)NCCCCCCN)C(=O)O)N=C(N)N

InChI

InChI=1S/C19H34N6O8/c1-10(27)24-14-11(25-18(21)22)8-13(17(29)30)32-16(14)15(12(28)9-26)33-19(31)23-7-5-3-2-4-6-20/h8,11-12,14-16,26,28H,2-7,9,20H2,1H3,(H,23,31)(H,24,27)(H,29,30)(H4,21,22,25)/t11-,12+,14+,15+,16+/m0/s1

InChIKey

UJHGUMWVUGECHO-OVJXPFRRSA-N

Compound name

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(6-aminohexylcarbamoyloxy)-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]+	475.25108	212.1
[M+Na]+	497.23302	208.6
[M-H]-	473.23652	210.6
[M+NH4]+	492.27762	205.4
[M+K]+	513.20696	211.5
[M+H-H2O]+	457.24106	201.8
[M+HCOO]-	519.24200	202.3
[M+CH3COO]-	533.25765	251.5
[M+Na-2H]-	495.21847	252.3
[M]+	474.24325	241.7
[M]-	474.24435	241.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.25108

212.1

[M+Na]+

497.23302

208.6

[M-H]-

473.23652

210.6

[M+NH4]+

492.27762

205.4

[M+K]+

513.20696

211.5

[M+H-H2O]+

457.24106

201.8

[M+HCOO]-

519.24200

202.3

[M+CH3COO]-

533.25765

251.5

[M+Na-2H]-

495.21847

252.3

[M]+

474.24325

241.7

[M]-

474.24435

241.7

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

Chembl418434

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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