CID 5354024

Tunicamycin c2 homolog

Structural Information

Molecular Formula
C39H64N4O16
SMILES
CCCCCCCCCCCCC/C=C/C(=O)NC1C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CC(C3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O)O
InChI
InChI=1S/C39H64N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(47)41-28-32(52)29(49)23(56-38(28)59-37-27(40-21(2)45)31(51)30(50)24(20-44)57-37)19-22(46)35-33(53)34(54)36(58-35)43-18-17-26(48)42-39(43)55/h15-18,22-24,27-38,44,46,49-54H,3-14,19-20H2,1-2H3,(H,40,45)(H,41,47)(H,42,48,55)/b16-15+
InChIKey
NKDRZEIENXWUCE-FOCLMDBBSA-N
Compound name
(E)-N-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]hexadec-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

844.4317 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.43898 278.5
[M+Na]+ 867.42092 280.6
[M+NH4]+ 862.46552 280.1
[M+K]+ 883.39486 281.1
[M-H]- 843.42442 273.8
[M+Na-2H]- 865.40637 295.3
[M]+ 844.43115 278.7
[M]- 844.43225 278.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe