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

701
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

literature stripe

Patent stripe

patents stripe