CID 5496258

Chembl329703

Structural Information

Molecular Formula
C39H61N5O13
SMILES
CCCCCCCCCCCCCCCC(=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/C39H61N5O13/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28(47)55-33-30(53-2)31(56-37(33)44-22-20-27(46)43-39(44)52)32(34(40)49)57-38-29(48)25(45)23-26(54-38)36(51)42-24-18-16-17-21-41-35(24)50/h20,22-25,29-33,37-38,45,48H,3-19,21H2,1-2H3,(H2,40,49)(H,41,50)(H,42,51)(H,43,46,52)/t24-,25-,29-,30+,31-,32+,33+,37+,38+/m0/s1
InChIKey
QOBFDHILHIQDIS-CTICIWRLSA-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] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

807.4266 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.43388 266.3
[M+Na]+ 830.41582 259.8
[M-H]- 806.41932 257.2
[M+NH4]+ 825.46042 261.8
[M+K]+ 846.38976 246.9
[M+H-H2O]+ 790.42386 245.9
[M+HCOO]- 852.42480 262.9
[M+CH3COO]- 866.44045 295.6
[M+Na-2H]- 828.40127 278.6
[M]+ 807.42605 272.4
[M]- 807.42715 272.4
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