CID 131701104

Tunicamycin a2 homolog

Structural Information

Molecular Formula
C37H60N4O16
SMILES
CCCCCCCCCCC/C=C/C(=O)N[C@H]1[C@@H]([C@@H]([C@@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CC([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O
InChI
InChI=1S/C37H60N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(2)43)29(49)28(48)22(18-42)55-35)17-20(44)33-31(51)32(52)34(56-33)41-16-15-24(46)40-37(41)53/h13-16,20-22,25-36,42,44,47-52H,3-12,17-18H2,1-2H3,(H,38,43)(H,39,45)(H,40,46,53)/b14-13+/t20?,21-,22+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36+/m0/s1
InChIKey
MMDMXWRRAOLMDC-PASVGLTDSA-N
Compound name
(E)-N-[(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]tetradec-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.40045 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.40773 272.2
[M+Na]+ 839.38967 274.3
[M+NH4]+ 834.43427 273.8
[M+K]+ 855.36361 275.1
[M-H]- 815.39317 267.4
[M+Na-2H]- 837.37512 289.1
[M]+ 816.39990 272.3
[M]- 816.40100 272.3
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

No patent data available for this compound.