CID 3006558

Chembl430470

Structural Information

Molecular Formula
C33H44N4O12
SMILES
CCCCCCCCCC(=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/C33H44N4O12/c1-3-4-5-6-7-8-12-15-23(40)47-28-25(45-2)26(48-31(28)37-17-16-22(39)36-33(37)44)27(29(34)42)49-32-24(41)20(38)18-21(46-32)30(43)35-19-13-10-9-11-14-19/h9-11,13-14,16-18,20,24-28,31-32,38,41H,3-8,12,15H2,1-2H3,(H2,34,42)(H,35,43)(H,36,39,44)/t20-,24-,25+,26-,27+,28+,31+,32+/m0/s1
InChIKey
BTJOZHGURAVVCV-ZKTFSOAPSA-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] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

688.2956 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.30288 255.3
[M+Na]+ 711.28482 257.3
[M-H]- 687.28832 252.2
[M+NH4]+ 706.32942 256.2
[M+K]+ 727.25876 252.6
[M+H-H2O]+ 671.29286 239.5
[M+HCOO]- 733.29380 257.4
[M+CH3COO]- 747.30945 279.1
[M+Na-2H]- 709.27027 273.1
[M]+ 688.29505 272.3
[M]- 688.29615 272.3
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