CID 129906974

[(1s,2s,4s,6r,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[12.10.1.15,23.15,23.01,6.07,9.011,25]heptacosan-2-yl]methyl benzoate

Structural Information

Molecular Formula
C44H54O12
SMILES
C[C@@H]1CCCCCC[C@H](C23O[C@]45[C@@H](C[C@H](C([C@@H]4[C@H]6[C@](O6)([C@H]([C@]7([C@H]5[C@@H]1[C@@H]([C@@H]7OC(=O)C8=CC=CC=C8)C)O)O)CO)(O2)O3)C(=C)C)COC(=O)C9=CC=CC=C9)O
InChI
InChI=1S/C44H54O12/c1-24(2)30-21-29(22-51-37(47)27-16-10-7-11-17-27)42-33-32-25(3)15-9-5-6-14-20-31(46)44(54-42)55-43(30,56-44)34(42)36-40(23-45,53-36)39(49)41(33,50)35(26(32)4)52-38(48)28-18-12-8-13-19-28/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
MSMRFGJAARTYAT-UVEJUBFESA-N
Compound name
[(1S,2S,4S,6R,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[12.10.1.15,23.15,23.01,6.07,9.011,25]heptacosan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.3615 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.36878 265.1
[M+Na]+ 797.35072 263.9
[M-H]- 773.35422 260.7
[M+NH4]+ 792.39532 263.3
[M+K]+ 813.32466 247.5
[M+H-H2O]+ 757.35876 248.5
[M+HCOO]- 819.35970 264.7
[M+CH3COO]- 833.37535 267.6
[M+Na-2H]- 795.33617 277.3
[M]+ 774.36095 272.5
[M]- 774.36205 272.5
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

No patent data available for this compound.