CID 3037236

Laidlomycin propionate potassium

Structural Information

Molecular Formula
C40H66O13
SMILES
CCC(=O)OC[C@]1([C@@H](C[C@@H]([C@H](O1)[C@H]2C[C@@H]([C@@H](O2)[C@@]3(CC[C@@H](O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H]([C@H](O5)[C@@H](C)[C@H]([C@H](C)C(=O)O)OC(=O)CC)C)O)C)C)C)C)C)O
InChI
InChI=1S/C40H66O13/c1-11-30(42)47-20-40(46)23(5)17-21(3)32(52-40)28-18-22(4)35(48-28)38(10)14-13-29(50-38)37(9)15-16-39(53-37)19-27(41)24(6)34(51-39)25(7)33(26(8)36(44)45)49-31(43)12-2/h21-29,32-35,41,46H,11-20H2,1-10H3,(H,44,45)/t21-,22-,23+,24+,25-,26-,27-,28+,29+,32-,33+,34-,35+,37-,38-,39+,40-/m0/s1
InChIKey
WCKFMTGGCBJGEZ-GLQQXDFUSA-N
Compound name
(2S,3R,4R)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-(propanoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

28
References

97
Patents

754.4503 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.45758 253.2
[M+Na]+ 777.43952 253.1
[M-H]- 753.44302 257.4
[M+NH4]+ 772.48412 255.6
[M+K]+ 793.41346 255.9
[M+H-H2O]+ 737.44756 246.0
[M+HCOO]- 799.44850 257.0
[M+CH3COO]- 813.46415 286.2
[M+Na-2H]- 775.42497 274.9
[M]+ 754.44975 264.1
[M]- 754.45085 264.1
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

patents stripe