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 274.1
[M+Na]+ 839.38967 272.7
[M-H]- 815.39317 268.6
[M+NH4]+ 834.43427 273.3
[M+K]+ 855.36361 272.7
[M+H-H2O]+ 799.39771 263.1
[M+HCOO]- 861.39865 274.1
[M+CH3COO]- 875.41430 277.2
[M+Na-2H]- 837.37512 295.0
[M]+ 816.39990 280.1
[M]- 816.40100 280.1
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.