CID 3006555

Chembl329738

Structural Information

Molecular Formula
C35H53N5O13
SMILES
CCCCCCCCCCCC(=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/C35H53N5O13/c1-3-4-5-6-7-8-9-10-11-15-24(43)51-29-26(49-2)27(52-33(29)40-18-16-23(42)39-35(40)48)28(30(36)45)53-34-25(44)21(41)19-22(50-34)32(47)38-20-14-12-13-17-37-31(20)46/h16,18-21,25-29,33-34,41,44H,3-15,17H2,1-2H3,(H2,36,45)(H,37,46)(H,38,47)(H,39,42,48)/t20-,21-,25-,26+,27-,28+,29+,33+,34+/m0/s1
InChIKey
CSLVCUGXEWZGAF-CQUJAGSDSA-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] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

751.364 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.37128 255.6
[M+Na]+ 774.35322 249.0
[M-H]- 750.35672 246.4
[M+NH4]+ 769.39782 251.1
[M+K]+ 790.32716 236.7
[M+H-H2O]+ 734.36126 235.4
[M+HCOO]- 796.36220 252.4
[M+CH3COO]- 810.37785 285.8
[M+Na-2H]- 772.33867 267.5
[M]+ 751.36345 261.5
[M]- 751.36455 261.5
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