CID 513542

Chembl94608

Structural Information

Molecular Formula
C24H29N5O11
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)NCCC3=CC=CC=N3)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C24H29N5O11/c1-37-17-16(33)22(29-9-6-14(31)28-24(29)36)39-18(17)19(20(25)34)40-23-15(32)12(30)10-13(38-23)21(35)27-8-5-11-4-2-3-7-26-11/h2-4,6-7,9-10,12,15-19,22-23,30,32-33H,5,8H2,1H3,(H2,25,34)(H,27,35)(H,28,31,36)/t12-,15-,16+,17-,18-,19+,22+,23+/m0/s1
InChIKey
ZDYWCECCMVAUOD-RYQUHRKNSA-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]-3,4-dihydroxy-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

563.18634 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.19362 227.8
[M+Na]+ 586.17556 229.7
[M-H]- 562.17906 221.8
[M+NH4]+ 581.22016 228.0
[M+K]+ 602.14950 226.1
[M+H-H2O]+ 546.18360 212.5
[M+HCOO]- 608.18454 229.8
[M+CH3COO]- 622.20019 253.2
[M+Na-2H]- 584.16101 241.7
[M]+ 563.18579 241.8
[M]- 563.18689 241.8
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

patents stripe