CID 513186

(2s,3s,4s)-2-[(1r)-2-amino-1-[(2s,3r,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-4-hexoxy-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
C30H45N5O12
SMILES
CCCCCCO[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/C30H45N5O12/c1-4-5-6-7-13-44-24-21(43-3)22(46-28(24)35-12-11-19(37)34-30(35)42)23(25(31)39)47-29-20(38)17(36)14-18(45-29)27(41)33-16-10-8-9-15(2)32-26(16)40/h11-12,14-17,20-24,28-29,36,38H,4-10,13H2,1-3H3,(H2,31,39)(H,32,40)(H,33,41)(H,34,37,42)/t15-,16-,17-,20-,21+,22-,23+,24+,28+,29+/m0/s1
InChIKey
SCKMBQFPMKDTBR-IYAANYLESA-N
Compound name
(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hexoxy-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

667.30646 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.31374 241.7
[M+Na]+ 690.29568 235.9
[M-H]- 666.29918 231.9
[M+NH4]+ 685.34028 237.4
[M+K]+ 706.26962 224.0
[M+H-H2O]+ 650.30372 222.5
[M+HCOO]- 712.30466 239.1
[M+CH3COO]- 726.32031 272.5
[M+Na-2H]- 688.28113 253.2
[M]+ 667.30591 246.8
[M]- 667.30701 246.8
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.