CID 513182

[(2r,3r,4r,5s)-5-[(1r)-2-amino-1-[[(2s,3s,4s)-3,4-dihydroxy-6-[[(3s,7s)-7-methyl-2-oxo-azepan-3-yl]carbamoyl]-3,4-dihydro-2h-pyran-2-yl]oxy]-2-oxo-ethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxy-tetrahydrofuran-3-yl] heptyl carbonate

Structural Information

Molecular Formula
C32H47N5O14
SMILES
CCCCCCCOC(=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)N[C@H]4CCC[C@@H](NC4=O)C)O)O)OC
InChI
InChI=1S/C32H47N5O14/c1-4-5-6-7-8-14-47-32(45)51-25-22(46-3)23(49-29(25)37-13-12-20(39)36-31(37)44)24(26(33)41)50-30-21(40)18(38)15-19(48-30)28(43)35-17-11-9-10-16(2)34-27(17)42/h12-13,15-18,21-25,29-30,38,40H,4-11,14H2,1-3H3,(H2,33,41)(H,34,42)(H,35,43)(H,36,39,44)/t16-,17-,18-,21-,22+,23-,24+,25+,29+,30+/m0/s1
InChIKey
ZYAMHJKNNUSVLZ-LPCMJTKNSA-N
Compound name
[(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7S)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] heptyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

725.31195 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.31923 249.5
[M+Na]+ 748.30117 242.8
[M-H]- 724.30467 240.5
[M+NH4]+ 743.34577 245.1
[M+K]+ 764.27511 230.6
[M+H-H2O]+ 708.30921 230.1
[M+HCOO]- 770.31015 246.5
[M+CH3COO]- 784.32580 250.1
[M+Na-2H]- 746.28662 261.4
[M]+ 725.31140 254.8
[M]- 725.31250 254.8
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.