CID 11762533

22976-90-5

Structural Information

Molecular Formula
C16H23N5O12
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

compound 2d structure
1
Annotation Hits

3
References

0
Patents

477.1343 Da
Monoisotopic Mass

-7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.