CID 5496257

Chembl94294

Structural Information

Molecular Formula
C38H59N5O13
SMILES
CCCCCCCCCCCCCCC(=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/C38H59N5O13/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-27(46)54-32-29(52-2)30(55-36(32)43-21-19-26(45)42-38(43)51)31(33(39)48)56-37-28(47)24(44)22-25(53-37)35(50)41-23-17-15-16-20-40-34(23)49/h19,21-24,28-32,36-37,44,47H,3-18,20H2,1-2H3,(H2,39,48)(H,40,49)(H,41,50)(H,42,45,51)/t23-,24-,28-,29+,30-,31+,32+,36+,37+/m0/s1
InChIKey
MMHXXHYGKAJRER-MLASBSPRSA-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] pentadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

793.41095 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.41823 263.6
[M+Na]+ 816.40017 257.1
[M-H]- 792.40367 254.5
[M+NH4]+ 811.44477 259.1
[M+K]+ 832.37411 244.4
[M+H-H2O]+ 776.40821 243.3
[M+HCOO]- 838.40915 260.3
[M+CH3COO]- 852.42480 293.1
[M+Na-2H]- 814.38562 275.8
[M]+ 793.41040 269.7
[M]- 793.41150 269.7
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

patents stripe