CID 513537

Chembl96561

Structural Information

Molecular Formula
C25H29ClN4O11
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=C3)Cl)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C25H29ClN4O11/c1-38-18-17(34)23(30-8-6-15(32)29-25(30)37)40-19(18)20(21(27)35)41-24-16(33)13(31)10-14(39-24)22(36)28-7-5-11-3-2-4-12(26)9-11/h2-4,6,8-10,13,16-20,23-24,31,33-34H,5,7H2,1H3,(H2,27,35)(H,28,36)(H,29,32,37)/t13-,16-,17+,18-,19-,20+,23+,24+/m0/s1
InChIKey
STEIQGOOGUGQQW-YEHZMZNXSA-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-(3-chlorophenyl)ethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

596.15216 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.15944 220.8
[M+Na]+ 619.14138 223.9
[M-H]- 595.14488 217.1
[M+NH4]+ 614.18598 222.2
[M+K]+ 635.11532 220.8
[M+H-H2O]+ 579.14942 206.8
[M+HCOO]- 641.15036 224.2
[M+CH3COO]- 655.16601 258.0
[M+Na-2H]- 617.12683 239.7
[M]+ 596.15161 236.6
[M]- 596.15271 236.6
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