CID 513173

[(2r,3r,4r,5s)-5-[(1r)-2-amino-1-[[(2s,3s,4s)-3,4-dihydroxy-6-[[(3s,7s)-7-methyl-2-oxo-azepan-3-yl]carbamoyl]-3,4-dihydro-2h-pyran-2-yl]oxy]-2-oxo-ethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxy-tetrahydrofuran-3-yl] hexanoate

Structural Information

Molecular Formula
C30H43N5O13
SMILES
CCCCCC(=O)O[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/C30H43N5O13/c1-4-5-6-10-19(38)46-24-21(44-3)22(47-28(24)35-12-11-18(37)34-30(35)43)23(25(31)40)48-29-20(39)16(36)13-17(45-29)27(42)33-15-9-7-8-14(2)32-26(15)41/h11-16,20-24,28-29,36,39H,4-10H2,1-3H3,(H2,31,40)(H,32,41)(H,33,42)(H,34,37,43)/t14-,15-,16-,20-,21+,22-,23+,24+,28+,29+/m0/s1
InChIKey
IRCZDCQJCCCFIY-DQTIVRKJSA-N
Compound name
[(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7S)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

681.28577 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.29305 242.5
[M+Na]+ 704.27499 236.0
[M-H]- 680.27849 233.5
[M+NH4]+ 699.31959 238.2
[M+K]+ 720.24893 224.1
[M+H-H2O]+ 664.28303 223.1
[M+HCOO]- 726.28397 239.8
[M+CH3COO]- 740.29962 243.6
[M+Na-2H]- 702.26044 254.4
[M]+ 681.28522 248.7
[M]- 681.28632 248.7
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.