PubChemLite - Chembl1791176 (C22H36N4O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC(C(=O)NC([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)C(=O)O)N

InChI

InChI=1S/C22H36N4O8/c1-2-3-4-5-6-7-8-9-10-13(23)19(30)25-15(21(31)32)18-16(28)17(29)20(34-18)26-12-11-14(27)24-22(26)33/h11-13,15-18,20,28-29H,2-10,23H2,1H3,(H,25,30)(H,31,32)(H,24,27,33)/t13?,15?,16-,17+,18+,20+/m0/s1

InChIKey

GZTJNBSWMKYEIE-SZAJEQTQSA-N

Compound name

2-(2-aminododecanoylamino)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic 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]+	485.26061	214.8
[M+Na]+	507.24255	214.9
[M-H]-	483.24605	213.2
[M+NH4]+	502.28715	216.0
[M+K]+	523.21649	213.0
[M+H-H2O]+	467.25059	205.6
[M+HCOO]-	529.25153	224.3
[M+CH3COO]-	543.26718	238.0
[M+Na-2H]-	505.22800	206.7
[M]+	484.25278	214.5
[M]-	484.25388	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.26061

214.8

[M+Na]+

507.24255

214.9

[M-H]-

483.24605

213.2

[M+NH4]+

502.28715

216.0

[M+K]+

523.21649

213.0

[M+H-H2O]+

467.25059

205.6

[M+HCOO]-

529.25153

224.3

[M+CH3COO]-

543.26718

238.0

[M+Na-2H]-

505.22800

206.7

[M]+

484.25278

214.5

[M]-

484.25388

214.5

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

Chembl1791176

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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