CID 513540

Chembl420820

Structural Information

Molecular Formula
C25H30N4O12
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=C(C=C3)O)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C25H30N4O12/c1-38-18-17(34)23(29-9-7-15(32)28-25(29)37)40-19(18)20(21(26)35)41-24-16(33)13(31)10-14(39-24)22(36)27-8-6-11-2-4-12(30)5-3-11/h2-5,7,9-10,13,16-20,23-24,30-31,33-34H,6,8H2,1H3,(H2,26,35)(H,27,36)(H,28,32,37)/t13-,16-,17+,18-,19-,20+,23+,24+/m0/s1
InChIKey
LAHZOVAJJVXNQA-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]-3,4-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

578.18604 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.19332 232.2
[M+Na]+ 601.17526 234.3
[M-H]- 577.17876 227.9
[M+NH4]+ 596.21986 233.0
[M+K]+ 617.14920 232.0
[M+H-H2O]+ 561.18330 217.7
[M+HCOO]- 623.18424 234.7
[M+CH3COO]- 637.19989 256.1
[M+Na-2H]- 599.16071 249.3
[M]+ 578.18549 246.7
[M]- 578.18659 246.7
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