CID 3006556

Chembl320681

Structural Information

Molecular Formula
C37H57N5O13
SMILES
CCCCCCCCCCCCCC(=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]4CCCCNC4=O)O)O)OC
InChI
InChI=1S/C37H57N5O13/c1-3-4-5-6-7-8-9-10-11-12-13-17-26(45)53-31-28(51-2)29(54-35(31)42-20-18-25(44)41-37(42)50)30(32(38)47)55-36-27(46)23(43)21-24(52-36)34(49)40-22-16-14-15-19-39-33(22)48/h18,20-23,27-31,35-36,43,46H,3-17,19H2,1-2H3,(H2,38,47)(H,39,48)(H,40,49)(H,41,44,50)/t22-,23-,27-,28+,29-,30+,31+,35+,36+/m0/s1
InChIKey
HYLSMXSNQMMSAE-JOWNBMBYSA-N
Compound name
[(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S)-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] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

779.39526 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.40254 260.9
[M+Na]+ 802.38448 254.4
[M-H]- 778.38798 251.8
[M+NH4]+ 797.42908 256.5
[M+K]+ 818.35842 241.8
[M+H-H2O]+ 762.39252 240.6
[M+HCOO]- 824.39346 257.7
[M+CH3COO]- 838.40911 290.7
[M+Na-2H]- 800.36993 273.0
[M]+ 779.39471 267.0
[M]- 779.39581 267.0
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

patents stripe