PubChemLite - Chembl418091 (C19H33N5O8)

Structural Information

Molecular Formula

SMILES

CC(=O)NCCCCCO[C@@H]([C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N=C(N)N)NC(=O)C)[C@@H](CO)O

InChI

InChI=1S/C19H33N5O8/c1-10(26)22-6-4-3-5-7-31-16(13(28)9-25)17-15(23-11(2)27)12(24-19(20)21)8-14(32-17)18(29)30/h8,12-13,15-17,25,28H,3-7,9H2,1-2H3,(H,22,26)(H,23,27)(H,29,30)(H4,20,21,24)/t12-,13+,15+,16+,17+/m0/s1

InChIKey

BBZAJEDBPOXSOQ-IHWGESPNSA-N

Compound name

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(5-acetamidopentoxy)-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]+	460.24018	209.7
[M+Na]+	482.22212	207.0
[M-H]-	458.22562	208.6
[M+NH4]+	477.26672	208.5
[M+K]+	498.19606	209.5
[M+H-H2O]+	442.23016	200.0
[M+HCOO]-	504.23110	206.1
[M+CH3COO]-	518.24675	246.5
[M+Na-2H]-	480.20757	202.4
[M]+	459.23235	207.1
[M]-	459.23345	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.24018

209.7

[M+Na]+

482.22212

207.0

[M-H]-

458.22562

208.6

[M+NH4]+

477.26672

208.5

[M+K]+

498.19606

209.5

[M+H-H2O]+

442.23016

200.0

[M+HCOO]-

504.23110

206.1

[M+CH3COO]-

518.24675

246.5

[M+Na-2H]-

480.20757

202.4

[M]+

459.23235

207.1

[M]-

459.23345

207.1

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

Chembl418091

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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