CID 510149

(2r,3r,4r,5r)-5-(2-{(3s,4s,2r)-6-[n-((3s,7r)-7-methyl-2-oxoazaperhydroepin-3-yl)carbamoyl]-3,4-dihydroxy(2h-3,4-dihydropyran-2-yl)}-1-carbamoylethyl)-2-(2,4-dioxo(1,3-dihydropyrimidinyl))-4-methoxyoxolan-3-yl 2-methyldodecanoate

Structural Information

Molecular Formula
C38H59N5O12
SMILES
CCCCCCCCCCC(C)C(=O)O[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)[C@@H](C[C@@H]3[C@H]([C@H](C=C(O3)C(=O)N[C@H]4CCC[C@H](NC4=O)C)O)O)C(=O)N)OC
InChI
InChI=1S/C38H59N5O12/c1-5-6-7-8-9-10-11-12-14-21(2)37(50)55-32-31(52-4)30(54-36(32)43-18-17-28(45)42-38(43)51)23(33(39)47)19-26-29(46)25(44)20-27(53-26)35(49)41-24-16-13-15-22(3)40-34(24)48/h17-18,20-26,29-32,36,44,46H,5-16,19H2,1-4H3,(H2,39,47)(H,40,48)(H,41,49)(H,42,45,51)/t21?,22-,23-,24+,25+,26-,29+,30-,31-,32-,36-/m1/s1
InChIKey
LXQNUABVTPWNNZ-KHRIAJPTSA-N
Compound name
[(2R,3R,4R,5R)-5-[(2R)-1-amino-3-[(2R,3S,4S)-3,4-dihydroxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]-1-oxopropan-2-yl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] 2-methyldodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

777.416 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.42328 262.6
[M+Na]+ 800.40522 256.6
[M-H]- 776.40872 254.7
[M+NH4]+ 795.44982 258.7
[M+K]+ 816.37916 243.2
[M+H-H2O]+ 760.41326 242.3
[M+HCOO]- 822.41420 259.9
[M+CH3COO]- 836.42985 293.5
[M+Na-2H]- 798.39067 276.4
[M]+ 777.41545 272.1
[M]- 777.41655 272.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.