CID 440646

Tautomycin

Structural Information

Molecular Formula
C41H66O13
SMILES
C[C@@H]1CC[C@@]2(CC[C@@H]([C@@H](O2)[C@H](C)CC[C@@H]([C@H](C)C(=O)C[C@H]([C@H]([C@@H](C(C)C)OC(=O)C[C@H](C3=C(C(=O)OC3=O)C)O)OC)O)O)C)O[C@H]1CC[C@H](C)C(=O)C
InChI
InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38+,41+/m0/s1
InChIKey
RFCWHQNNCOJYTR-IRCAEPKSSA-N
Compound name
[(3R,4R,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

121
References

673
Patents

766.4503 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.45758 266.9
[M+Na]+ 789.43952 266.0
[M-H]- 765.44302 272.2
[M+NH4]+ 784.48412 269.4
[M+K]+ 805.41346 259.9
[M+H-H2O]+ 749.44756 254.0
[M+HCOO]- 811.44850 270.5
[M+CH3COO]- 825.46415 295.3
[M+Na-2H]- 787.42497 295.4
[M]+ 766.44975 291.5
[M]- 766.45085 291.5
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.