CID 513188

(2s,3s,4s)-2-[(1r)-2-amino-1-[(2s,3r,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-octoxy-tetrahydrofuran-2-yl]-2-oxo-ethoxy]-3,4-dihydroxy-n-[(3s,7s)-7-methyl-2-oxo-azepan-3-yl]-3,4-dihydro-2h-pyran-6-carboxamide

Structural Information

Molecular Formula
C32H49N5O12
SMILES
CCCCCCCCO[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/C32H49N5O12/c1-4-5-6-7-8-9-15-46-26-23(45-3)24(48-30(26)37-14-13-21(39)36-32(37)44)25(27(33)41)49-31-22(40)19(38)16-20(47-31)29(43)35-18-12-10-11-17(2)34-28(18)42/h13-14,16-19,22-26,30-31,38,40H,4-12,15H2,1-3H3,(H2,33,41)(H,34,42)(H,35,43)(H,36,39,44)/t17-,18-,19-,22-,23+,24-,25+,26+,30+,31+/m0/s1
InChIKey
IFMPLFWTPOJSSA-JJZAUXFRSA-N
Compound name
(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-octoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S,7S)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

695.33777 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.34505 247.1
[M+Na]+ 718.32699 241.3
[M-H]- 694.33049 237.3
[M+NH4]+ 713.37159 242.8
[M+K]+ 734.30093 229.2
[M+H-H2O]+ 678.33503 227.8
[M+HCOO]- 740.33597 244.3
[M+CH3COO]- 754.35162 277.5
[M+Na-2H]- 716.31244 258.8
[M]+ 695.33722 252.3
[M]- 695.33832 252.3
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

No patent data available for this compound.