CID 476899

Chembl3707069

Structural Information

Molecular Formula
C15H23N5O9
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](COCCN)N)O)O
InChI
InChI=1S/C15H23N5O9/c16-2-4-28-5-6(17)12(24)19-8(14(25)26)11-9(22)10(23)13(29-11)20-3-1-7(21)18-15(20)27/h1,3,6,8-11,13,22-23H,2,4-5,16-17H2,(H,19,24)(H,25,26)(H,18,21,27)/t6-,8-,9-,10+,11+,13+/m0/s1
InChIKey
YKXHACQXQWHBNT-XQCAHXHJSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-(2-aminoethoxy)propanoyl]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

1
References

0
Patents

417.14957 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.15685 189.7
[M+Na]+ 440.13879 191.7
[M-H]- 416.14229 189.0
[M+NH4]+ 435.18339 192.9
[M+K]+ 456.11273 191.9
[M+H-H2O]+ 400.14683 180.9
[M+HCOO]- 462.14777 202.2
[M+CH3COO]- 476.16342 226.2
[M+Na-2H]- 438.12424 184.9
[M]+ 417.14902 186.8
[M]- 417.15012 186.8
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.