CID 127038825

Chembl3741746

Structural Information

Molecular Formula
C44H54O12
SMILES
C[C@@H]1CCCCCC[C@H](C23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H]([C@@H]7OC(=O)C8=CC=CC=C8)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)COC(=O)C9=CC=CC=C9)O)O)CO)O
InChI
InChI=1S/C44H54O12/c1-24(2)40-21-29(22-51-37(47)27-16-10-7-11-17-27)43-32-35(40)54-44(55-40,56-43)30(46)20-14-6-5-9-15-25(3)31-26(4)34(52-38(48)28-18-12-8-13-19-28)42(50,33(31)43)39(49)41(23-45)36(32)53-41/h7-8,10-13,16-19,25-26,29-36,39,45-46,49-50H,1,5-6,9,14-15,20-23H2,2-4H3/t25-,26+,29+,30-,31+,32-,33-,34+,35-,36+,39-,40-,41+,42-,43-,44?/m1/s1
InChIKey
SSXCVTWCXHGTLK-NRKMCPQYSA-N
Compound name
[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

2
Patents

774.3615 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.36878 263.2
[M+Na]+ 797.35072 262.5
[M-H]- 773.35422 260.1
[M+NH4]+ 792.39532 261.9
[M+K]+ 813.32466 248.4
[M+H-H2O]+ 757.35876 245.5
[M+HCOO]- 819.35970 263.2
[M+CH3COO]- 833.37535 266.2
[M+Na-2H]- 795.33617 273.3
[M]+ 774.36095 270.4
[M]- 774.36205 270.4
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