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 279.7
[M+Na]+ 867.42092 278.3
[M-H]- 843.42442 274.3
[M+NH4]+ 862.46552 278.8
[M+K]+ 883.39486 278.0
[M+H-H2O]+ 827.42896 268.5
[M+HCOO]- 889.42990 279.6
[M+CH3COO]- 903.44555 282.5
[M+Na-2H]- 865.40637 300.8
[M]+ 844.43115 285.8
[M]- 844.43225 285.8
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