CID 513526

Chembl94154

Structural Information

Molecular Formula
C27H42N4O11
SMILES
CCCCCCCCCCNC(=O)C1=C[C@@H]([C@@H]([C@H](O1)O[C@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)OC)C(=O)N)O)O
InChI
InChI=1S/C27H42N4O11/c1-3-4-5-6-7-8-9-10-12-29-24(37)16-14-15(32)18(34)26(40-16)42-22(23(28)36)21-20(39-2)19(35)25(41-21)31-13-11-17(33)30-27(31)38/h11,13-15,18-22,25-26,32,34-35H,3-10,12H2,1-2H3,(H2,28,36)(H,29,37)(H,30,33,38)/t15-,18-,19+,20-,21-,22+,25+,26+/m0/s1
InChIKey
LWKPWLYTAKLOQW-XLDYSHMISA-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-decyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

598.28503 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.29231 239.4
[M+Na]+ 621.27425 240.4
[M-H]- 597.27775 234.0
[M+NH4]+ 616.31885 239.3
[M+K]+ 637.24819 237.8
[M+H-H2O]+ 581.28229 225.3
[M+HCOO]- 643.28323 241.0
[M+CH3COO]- 657.29888 261.7
[M+Na-2H]- 619.25970 256.5
[M]+ 598.28448 250.0
[M]- 598.28558 250.0
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.