CID 513564

Chembl97100

Structural Information

Molecular Formula
C26H32N4O11
SMILES
CC(C)C1=CC=C(C=C1)NC(=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/c1-11(2)12-4-6-13(7-5-12)28-23(36)15-10-14(31)17(33)25(39-15)41-21(22(27)35)20-19(38-3)18(34)24(40-20)30-9-8-16(32)29-26(30)37/h4-11,14,17-21,24-25,31,33-34H,1-3H3,(H2,27,35)(H,28,36)(H,29,32,37)/t14-,17-,18+,19-,20-,21+,24+,25+/m0/s1
InChIKey
DTRXPLQFKACNPM-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-(4-propan-2-ylphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

576.2068 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.21408 234.4
[M+Na]+ 599.19602 237.0
[M-H]- 575.19952 231.3
[M+NH4]+ 594.24062 235.7
[M+K]+ 615.16996 233.5
[M+H-H2O]+ 559.20406 219.5
[M+HCOO]- 621.20500 237.4
[M+CH3COO]- 635.22065 258.8
[M+Na-2H]- 597.18147 252.6
[M]+ 576.20625 252.4
[M]- 576.20735 252.4
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.