PubChemLite - 22976-90-5 (C16H23N5O12)

Structural Information

Molecular Formula

SMILES

C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)[C@@H](C(=O)O)NC(=O)[C@H]([C@@H]([C@H](COC(=O)N)O)O)N)O)O

InChI

InChI=1S/C16H23N5O12/c17-6(8(24)4(22)3-32-15(18)30)12(27)20-7(14(28)29)11-9(25)10(26)13(33-11)21-2-1-5(23)19-16(21)31/h1-2,4,6-11,13,22,24-26H,3,17H2,(H2,18,30)(H,20,27)(H,28,29)(H,19,23,31)/t4-,6-,7-,8+,9-,10+,11+,13+/m0/s1

InChIKey

XQOJMTZGJFOLKB-XLUGQHFYSA-N

Compound name

(2S)-2-[[(2S,3S,4S)-2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl]amino]-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]+	478.14158	207.8
[M+Na]+	500.12352	206.6
[M-H]-	476.12702	204.2
[M+NH4]+	495.16812	207.9
[M+K]+	516.09746	206.9
[M+H-H2O]+	460.13156	191.2
[M+HCOO]-	522.13250	210.0
[M+CH3COO]-	536.14815	236.6
[M+Na-2H]-	498.10897	226.7
[M]+	477.13375	223.5
[M]-	477.13485	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.14158

207.8

[M+Na]+

500.12352

206.6

[M-H]-

476.12702

204.2

[M+NH4]+

495.16812

207.9

[M+K]+

516.09746

206.9

[M+H-H2O]+

460.13156

191.2

[M+HCOO]-

522.13250

210.0

[M+CH3COO]-

536.14815

236.6

[M+Na-2H]-

498.10897

226.7

[M]+

477.13375

223.5

[M]-

477.13485

223.5

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

22976-90-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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