CID 155924650

[(1r,2s,4r,5r,6s,7s,9r,10s,11s,12s,13s,14s,15r,22r,25r)-2-(acetoxymethyl)-12,17-dibenzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-4-isopropenyl-13,15-dimethyl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-18-yl] benzoate

Structural Information

Molecular Formula
C53H60O16
SMILES
C[C@@H]1CC(C(CCC[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)C)O)O)CO)O)OC(=O)C9=CC=CC=C9)OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C53H60O16/c1-28(2)49-25-35(26-62-31(5)55)52-40-43(49)67-53(68-49,69-52)38(56)23-15-22-36(63-45(57)32-16-9-6-10-17-32)37(64-46(58)33-18-11-7-12-19-33)24-29(3)39-30(4)42(65-47(59)34-20-13-8-14-21-34)51(61,41(39)52)48(60)50(27-54)44(40)66-50/h6-14,16-21,29-30,35-44,48,54,56,60-61H,1,15,22-27H2,2-5H3/t29-,30+,35+,36?,37?,38-,39+,40-,41-,42+,43-,44+,48-,49-,50+,51-,52-,53?/m1/s1
InChIKey
QNHJWOUAPXKKSW-HIZOBLOBSA-N
Compound name
[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-2-(acetyloxymethyl)-12,17-dibenzoyloxy-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-18-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

952.3881 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.39538 286.6
[M+Na]+ 975.37732 286.3
[M-H]- 951.38082 286.0
[M+NH4]+ 970.42192 286.0
[M+K]+ 991.35126 269.8
[M+H-H2O]+ 935.38536 268.0
[M+HCOO]- 997.38630 286.8
[M+CH3COO]- 1011.4020 289.2
[M+Na-2H]- 973.36277 298.1
[M]+ 952.38755 299.4
[M]- 952.38865 299.4
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

No patent data available for this compound.