CID 513530

Chembl420073

Structural Information

Molecular Formula
C26H32N4O11
SMILES
CC1=CC=C(C=C1)CCNC(=O)C2=C[C@@H]([C@@H]([C@H](O2)O[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)OC)C(=O)N)O)O
InChI
InChI=1S/C26H32N4O11/c1-12-3-5-13(6-4-12)7-9-28-23(36)15-11-14(31)17(33)25(39-15)41-21(22(27)35)20-19(38-2)18(34)24(40-20)30-10-8-16(32)29-26(30)37/h3-6,8,10-11,14,17-21,24-25,31,33-34H,7,9H2,1-2H3,(H2,27,35)(H,28,36)(H,29,32,37)/t14-,17-,18+,19-,20-,21+,24+,25+/m0/s1
InChIKey
ROLOFVDZFJYEGH-QNFDJTDDSA-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-methylphenyl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

576.2068 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.21408 234.0
[M+Na]+ 599.19602 236.7
[M-H]- 575.19952 230.0
[M+NH4]+ 594.24062 235.0
[M+K]+ 615.16996 233.5
[M+H-H2O]+ 559.20406 219.3
[M+HCOO]- 621.20500 236.7
[M+CH3COO]- 635.22065 257.7
[M+Na-2H]- 597.18147 251.4
[M]+ 576.20625 249.7
[M]- 576.20735 249.7
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