CID 5354023

Tunicamycin a1 homolog

Structural Information

Molecular Formula
C37H60N4O16
SMILES
CC(C)CCCCCCCC/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/C37H60N4O16/c1-18(2)12-10-8-6-4-5-7-9-11-13-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(3)43)29(49)28(48)22(17-42)55-35)16-20(44)33-31(51)32(52)34(56-33)41-15-14-24(46)40-37(41)53/h11,13-15,18,20-22,25-36,42,44,47-52H,4-10,12,16-17H2,1-3H3,(H,38,43)(H,39,45)(H,40,46,53)/b13-11+
InChIKey
YJQCOFNZVFGCAF-ACCUITESSA-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]-12-methyltridec-2-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

54
Patents

816.40045 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.40773 275.1
[M+Na]+ 839.38967 273.5
[M-H]- 815.39317 270.6
[M+NH4]+ 834.43427 274.6
[M+K]+ 855.36361 273.3
[M+H-H2O]+ 799.39771 263.8
[M+HCOO]- 861.39865 275.4
[M+CH3COO]- 875.41430 278.4
[M+Na-2H]- 837.37512 296.8
[M]+ 816.39990 283.2
[M]- 816.40100 283.2
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

No patent data available for this compound.