CID 513524

Chembl96382

Structural Information

Molecular Formula
C19H27N5O11
SMILES
CO[C@H]1[C@H]([C@@H](O[C@@H]1[C@H](C(=O)N)O[C@@H]2[C@H]([C@H](C=C(O2)C(=O)NCCN)O)O)N3C=CC(=O)NC3=O)O
InChI
InChI=1S/C19H27N5O11/c1-32-12-11(28)17(24-5-2-9(26)23-19(24)31)34-13(12)14(15(21)29)35-18-10(27)7(25)6-8(33-18)16(30)22-4-3-20/h2,5-7,10-14,17-18,25,27-28H,3-4,20H2,1H3,(H2,21,29)(H,22,30)(H,23,26,31)/t7-,10-,11+,12-,13-,14+,17+,18+/m0/s1
InChIKey
ICABOQDYBVASDC-ZSTMEXGBSA-N
Compound name
(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(2-aminoethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

501.17072 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.17800 219.7
[M+Na]+ 524.15994 220.0
[M-H]- 500.16344 213.8
[M+NH4]+ 519.20454 219.7
[M+K]+ 540.13388 220.6
[M+H-H2O]+ 484.16798 206.1
[M+HCOO]- 546.16892 221.7
[M+CH3COO]- 560.18457 245.3
[M+Na-2H]- 522.14539 237.9
[M]+ 501.17017 231.3
[M]- 501.17127 231.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.