CID 3006559

Chembl319362

Structural Information

Molecular Formula
C35H48N4O12
SMILES
CCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)[C@H](C(=O)N)O[C@@H]3[C@H]([C@H](C=C(O3)C(=O)NC4=CC=CC=C4)O)O)OC
InChI
InChI=1S/C35H48N4O12/c1-3-4-5-6-7-8-9-10-14-17-25(42)49-30-27(47-2)28(50-33(30)39-19-18-24(41)38-35(39)46)29(31(36)44)51-34-26(43)22(40)20-23(48-34)32(45)37-21-15-12-11-13-16-21/h11-13,15-16,18-20,22,26-30,33-34,40,43H,3-10,14,17H2,1-2H3,(H2,36,44)(H,37,45)(H,38,41,46)/t22-,26-,27+,28-,29+,30+,33+,34+/m0/s1
InChIKey
UNUWUPSOGIZIHC-BWAOXVKCSA-N
Compound name
[(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-(phenylcarbamoyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

716.32684 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.33412 260.9
[M+Na]+ 739.31606 263.0
[M-H]- 715.31956 257.9
[M+NH4]+ 734.36066 261.8
[M+K]+ 755.29000 258.0
[M+H-H2O]+ 699.32410 245.0
[M+HCOO]- 761.32504 263.0
[M+CH3COO]- 775.34069 284.4
[M+Na-2H]- 737.30151 279.0
[M]+ 716.32629 278.1
[M]- 716.32739 278.1
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