CID 155925414

[(1r,2s,4r,5r,6s,7s,9r,10s,11s,12s,13s,14s,15r,22r,25r)-18-acetoxy-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-19-yl] benzoate

Structural Information

Molecular Formula
C55H62O18
SMILES
C[C@@H]1CC(C(C(CC[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)C)OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C55H62O18/c1-28(2)51-25-36(26-65-31(5)57)54-41-45(51)71-55(72-51,73-54)39(59)23-22-37(67-47(60)33-16-10-7-11-17-33)42(66-32(6)58)38(68-48(61)34-18-12-8-13-19-34)24-29(3)40-30(4)44(69-49(62)35-20-14-9-15-21-35)53(64,43(40)54)50(63)52(27-56)46(41)70-52/h7-21,29-30,36-46,50,56,59,63-64H,1,22-27H2,2-6H3/t29-,30+,36+,37?,38?,39-,40+,41-,42?,43-,44+,45-,46+,50-,51-,52+,53-,54-,55?/m1/s1
InChIKey
GZOGDRSVQYVPNE-BVBMFTJKSA-N
Compound name
[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-18-acetyloxy-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-19-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1010.3936 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1011.4009 292.3
[M+Na]+ 1033.3828 291.6
[M-H]- 1009.3863 292.6
[M+NH4]+ 1028.4274 291.8
[M+K]+ 1049.3568 274.5
[M+H-H2O]+ 993.39086 273.9
[M+HCOO]- 1055.3918 292.4
[M+CH3COO]- 1069.4075 294.7
[M+Na-2H]- 1031.3683 304.6
[M]+ 1010.3931 305.8
[M]- 1010.3941 305.8
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.