CID 513187

(2s,3s,4s)-2-[(1r)-2-amino-1-[(2s,3r,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-4-heptoxy-3-methoxy-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
C31H47N5O12
SMILES
CCCCCCCO[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/C31H47N5O12/c1-4-5-6-7-8-14-45-25-22(44-3)23(47-29(25)36-13-12-20(38)35-31(36)43)24(26(32)40)48-30-21(39)18(37)15-19(46-30)28(42)34-17-11-9-10-16(2)33-27(17)41/h12-13,15-18,21-25,29-30,37,39H,4-11,14H2,1-3H3,(H2,32,40)(H,33,41)(H,34,42)(H,35,38,43)/t16-,17-,18-,21-,22+,23-,24+,25+,29+,30+/m0/s1
InChIKey
NPLZRTJFDWJXJF-LPCMJTKNSA-N
Compound name
(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-heptoxy-3-methoxyoxolan-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

681.32214 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.32942 244.4
[M+Na]+ 704.31136 238.6
[M-H]- 680.31486 234.6
[M+NH4]+ 699.35596 240.1
[M+K]+ 720.28530 226.6
[M+H-H2O]+ 664.31940 225.2
[M+HCOO]- 726.32034 241.7
[M+CH3COO]- 740.33599 275.0
[M+Na-2H]- 702.29681 256.0
[M]+ 681.32159 249.6
[M]- 681.32269 249.6
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

No patent data available for this compound.