CID 513536

Chembl97734

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=C3Cl)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C25H29ClN4O11/c1-38-18-17(34)23(30-9-7-15(32)29-25(30)37)40-19(18)20(21(27)35)41-24-16(33)13(31)10-14(39-24)22(36)28-8-6-11-4-2-3-5-12(11)26/h2-5,7,9-10,13,16-20,23-24,31,33-34H,6,8H2,1H3,(H2,27,35)(H,28,36)(H,29,32,37)/t13-,16-,17+,18-,19-,20+,23+,24+/m0/s1
InChIKey
KKUUMRQCCFMEMU-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-(2-chlorophenyl)ethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
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

No patent data available for this compound.