CID 86576359

(pentahydroxy-hexamethyl-oxo-phenyl-[?]yl) benzoate

Structural Information

Molecular Formula
C47H58O12
SMILES
C[C@H]1C[C@H]2[C@@]34[C@@H]([C@@H]([C@@]5([C@@H]([C@@H]3[C@H]6[C@](O6)([C@H]([C@@]2([C@H]1OC(=O)/C=C/C=C/[C@H]([C@H]7CC[C@@H]([C@@H]7C)C[C@@]5(C)O)OC(=O)C8=CC=CC=C8)O)O)C)O)O)OC(O4)(C)C9=CC=CC=C9)C
InChI
InChI=1S/C47H58O12/c1-25-23-33-45(53)37(25)56-34(48)20-14-13-19-32(55-40(50)28-15-9-7-10-16-28)31-22-21-29(26(31)2)24-42(4,52)47(54)36(49)35(39-43(5,57-39)41(45)51)46(33)27(3)38(47)58-44(6,59-46)30-17-11-8-12-18-30/h7-20,25-27,29,31-33,35-39,41,49,51-54H,21-24H2,1-6H3/b19-13+,20-14+/t25-,26-,27+,29+,31-,32+,33+,35+,36+,37-,38-,39-,41+,42+,43-,44?,45+,46-,47+/m0/s1
InChIKey
CPLCESVKGVUVLM-ASWKESRKSA-N
Compound name
[(1R,2S,4R,5S,6S,7R,9S,10S,13E,15E,17R,18S,21R,23R,24R,25S,29R,30R,31R,32S)-5,6,23,24,30-pentahydroxy-4,9,23,27,31,32-hexamethyl-12-oxo-27-phenyl-3,11,26,28-tetraoxaheptacyclo[22.5.1.118,21.125,29.02,4.06,10.07,29]dotriaconta-13,15-dien-17-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

814.3928 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.40008 269.4
[M+Na]+ 837.38202 270.9
[M-H]- 813.38552 266.6
[M+NH4]+ 832.42662 268.5
[M+K]+ 853.35596 253.7
[M+H-H2O]+ 797.39006 251.1
[M+HCOO]- 859.39100 269.8
[M+CH3COO]- 873.40665 272.6
[M+Na-2H]- 835.36747 279.4
[M]+ 814.39225 277.0
[M]- 814.39335 277.0
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.