CID 510147

(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 octyloxyformate

Structural Information

Molecular Formula
C34H51N5O13
SMILES
CCCCCCCCOC(=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/C34H51N5O13/c1-4-5-6-7-8-9-15-49-34(47)52-28-27(48-3)26(51-32(28)39-14-13-24(41)38-33(39)46)19(29(35)43)16-22-25(42)21(40)17-23(50-22)31(45)37-20-12-10-11-18(2)36-30(20)44/h13-14,17-22,25-28,32,40,42H,4-12,15-16H2,1-3H3,(H2,35,43)(H,36,44)(H,37,45)(H,38,41,46)/t18-,19-,20+,21+,22-,25+,26-,27-,28-,32-/m1/s1
InChIKey
FSCBHZCWRCOEMD-MENIGUIESA-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] octyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

737.3483 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.35558 253.1
[M+Na]+ 760.33752 246.8
[M-H]- 736.34102 244.2
[M+NH4]+ 755.38212 248.8
[M+K]+ 776.31146 234.2
[M+H-H2O]+ 720.34556 233.4
[M+HCOO]- 782.34650 250.2
[M+CH3COO]- 796.36215 253.7
[M+Na-2H]- 758.32297 265.4
[M]+ 737.34775 259.4
[M]- 737.34885 259.4
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.