PubChemLite - 93806-77-0 (C20H24N4O10)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C[C@H]([C@H](C(=O)N[C@@H](C2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)N)O)O

InChI

InChI=1S/C20H24N4O10/c21-12(10(26)7-8-1-3-9(25)4-2-8)17(30)23-13(19(31)32)16-14(28)15(29)18(34-16)24-6-5-11(27)22-20(24)33/h1-6,10,12-16,18,25-26,28-29H,7,21H2,(H,23,30)(H,31,32)(H,22,27,33)/t10-,12-,13+,14+,15-,16?,18-/m1/s1

InChIKey

AVYSGDZBNFZXET-DVZIPJDQSA-N

Compound name

(2S)-2-[[(2R,3R)-2-amino-3-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-2-[(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]+	481.15651	203.9
[M+Na]+	503.13845	204.7
[M-H]-	479.14195	204.5
[M+NH4]+	498.18305	203.2
[M+K]+	519.11239	204.8
[M+H-H2O]+	463.14649	195.1
[M+HCOO]-	525.14743	211.7
[M+CH3COO]-	539.16308	233.9
[M+Na-2H]-	501.12390	227.7
[M]+	480.14868	228.5
[M]-	480.14978	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.15651

203.9

[M+Na]+

503.13845

204.7

[M-H]-

479.14195

204.5

[M+NH4]+

498.18305

203.2

[M+K]+

519.11239

204.8

[M+H-H2O]+

463.14649

195.1

[M+HCOO]-

525.14743

211.7

[M+CH3COO]-

539.16308

233.9

[M+Na-2H]-

501.12390

227.7

[M]+

480.14868

228.5

[M]-

480.14978

228.5

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

93806-77-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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