CID 513191

Chembl320600

Structural Information

Molecular Formula
C30H38N4O12
SMILES
CCCCCCC(=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/C30H38N4O12/c1-3-4-5-9-12-20(37)44-25-22(42-2)23(45-28(25)34-14-13-19(36)33-30(34)41)24(26(31)39)46-29-21(38)17(35)15-18(43-29)27(40)32-16-10-7-6-8-11-16/h6-8,10-11,13-15,17,21-25,28-29,35,38H,3-5,9,12H2,1-2H3,(H2,31,39)(H,32,40)(H,33,36,41)/t17-,21-,22+,23-,24+,25+,28+,29+/m0/s1
InChIKey
NHABIOJFBIDEEY-SGUYKZJCSA-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] heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

646.2486 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.25588 246.7
[M+Na]+ 669.23782 248.7
[M-H]- 645.24132 243.7
[M+NH4]+ 664.28242 247.7
[M+K]+ 685.21176 244.4
[M+H-H2O]+ 629.24586 231.2
[M+HCOO]- 691.24680 249.1
[M+CH3COO]- 705.26245 271.0
[M+Na-2H]- 667.22327 264.3
[M]+ 646.24805 263.6
[M]- 646.24915 263.6
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