CID 16759609

Tautomycetin

Structural Information

Molecular Formula
C33H50O10
SMILES
CC/C(=C\C(=O)C[C@H](C)C[C@@H](C)CC[C@@H]([C@H](C)C(=O)C[C@H]([C@H](C)[C@@H](C)OC(=O)C[C@H](C1=C(C(=O)OC1=O)C)O)O)O)/C=C
InChI
InChI=1S/C33H50O10/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)42-30(39)17-29(38)31-22(7)32(40)43-33(31)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3/b24-15-/t18-,19+,20+,21-,23+,26-,27+,29+/m0/s1
InChIKey
VAIBGAONSFVVKI-CIFLJJJCSA-N
Compound name
[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

51
References

146
Patents

606.3404 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.34768 234.4
[M+Na]+ 629.32962 246.3
[M-H]- 605.33312 243.4
[M+NH4]+ 624.37422 253.1
[M+K]+ 645.30356 247.0
[M+H-H2O]+ 589.33766 241.8
[M+HCOO]- 651.33860 225.2
[M+CH3COO]- 665.35425 263.5
[M+Na-2H]- 627.31507 226.0
[M]+ 606.33985 235.9
[M]- 606.34095 235.9
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