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

literature stripe

Patent stripe

patents stripe