CID 11643509

Correolide

Structural Information

Molecular Formula
C40H52O16
SMILES
CC([C@]12COC(=O)C=C[C@H]1[C@@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]([C@@H]2OC(=O)C)OC(=O)C)([C@@H]([C@@H]([C@@]5([C@]4(CC(=C)[C@@H]6[C@]5(O6)C(=O)OC)O)C)OC(=O)C)OC(=O)C)C)C)OC(=O)C
InChI
InChI=1S/C40H52O16/c1-18-16-39(48)26-14-15-35(8)25-12-13-27(46)50-17-38(25,19(2)51-20(3)41)31(53-22(5)43)28(52-21(4)42)29(35)36(26,9)32(54-23(6)44)33(55-24(7)45)37(39,10)40(30(18)56-40)34(47)49-11/h12-13,19,25-26,28-33,48H,1,14-17H2,2-11H3/t19?,25-,26+,28-,29-,30+,31-,32+,33-,35-,36-,37+,38+,39+,40-/m0/s1
InChIKey
VKDXHXWBOARFPD-IHWRNOMOSA-N
Compound name
methyl (1S,2R,3S,4R,5R,6S,8R,11R,12R,15S,16S,22R,23R,24S)-3,4,23,24-tetraacetyloxy-22-(1-acetyloxyethyl)-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.02,12.05,11.06,8.016,22]tetracos-17-ene-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

175
Patents

788.32556 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.33284 245.0
[M+Na]+ 811.31478 242.0
[M-H]- 787.31828 243.2
[M+NH4]+ 806.35938 243.2
[M+K]+ 827.28872 219.3
[M+H-H2O]+ 771.32282 229.5
[M+HCOO]- 833.32376 245.2
[M+CH3COO]- 847.33941 289.9
[M+Na-2H]- 809.30023 265.3
[M]+ 788.32501 252.5
[M]- 788.32611 252.5
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