CID 56927841

Tunicamycin d2

Structural Information

Molecular Formula
C40H66N4O16
SMILES
CC(C)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)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O
InChI
InChI=1S/C40H66N4O16/c1-21(2)15-13-11-9-7-5-4-6-8-10-12-14-16-26(48)42-29-33(53)30(50)24(57-39(29)60-38-28(41-22(3)46)32(52)31(51)25(20-45)58-38)19-23(47)36-34(54)35(55)37(59-36)44-18-17-27(49)43-40(44)56/h14,16-18,21,23-25,28-39,45,47,50-55H,4-13,15,19-20H2,1-3H3,(H,41,46)(H,42,48)(H,43,49,56)/b16-14+/t23-,24-,25-,28-,29-,30+,31-,32-,33-,34+,35-,36-,37-,38-,39+/m1/s1
InChIKey
XCEPHNBEHQJSSB-LGJGITPNSA-N
Compound name
(E)-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-15-methylhexadec-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

858.4474 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.45468 283.4
[M+Na]+ 881.43662 281.9
[M-H]- 857.44012 279.0
[M+NH4]+ 876.48122 282.9
[M+K]+ 897.41056 281.3
[M+H-H2O]+ 841.44466 271.9
[M+HCOO]- 903.44560 283.5
[M+CH3COO]- 917.46125 286.4
[M+Na-2H]- 879.42207 305.5
[M]+ 858.44685 291.6
[M]- 858.44795 291.6
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

patents stripe