CID 513174

[(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] heptanoate

Structural Information

Molecular Formula
C31H45N5O13
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)N[C@H]4CCC[C@@H](NC4=O)C)O)O)OC
InChI
InChI=1S/C31H45N5O13/c1-4-5-6-7-11-20(39)47-25-22(45-3)23(48-29(25)36-13-12-19(38)35-31(36)44)24(26(32)41)49-30-21(40)17(37)14-18(46-30)28(43)34-16-10-8-9-15(2)33-27(16)42/h12-17,21-25,29-30,37,40H,4-11H2,1-3H3,(H2,32,41)(H,33,42)(H,34,43)(H,35,38,44)/t15-,16-,17-,21-,22+,23-,24+,25+,29+,30+/m0/s1
InChIKey
XVFBBSHCSLMUIL-OTTUFTPISA-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] heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

695.3014 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.30868 245.2
[M+Na]+ 718.29062 238.8
[M-H]- 694.29412 236.2
[M+NH4]+ 713.33522 240.9
[M+K]+ 734.26456 226.6
[M+H-H2O]+ 678.29866 225.7
[M+HCOO]- 740.29960 242.5
[M+CH3COO]- 754.31525 246.2
[M+Na-2H]- 716.27607 257.2
[M]+ 695.30085 251.4
[M]- 695.30195 251.4
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.