CID 86576428

[pentahydroxy-(hydroxymethyl)-pentamethyl-oxo-phenyl-[?]yl] benzoate

Structural Information

Molecular Formula
C47H58O13
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)CO)O)O)OC(O4)(C)C9=CC=CC=C9)C
InChI
InChI=1S/C47H58O13/c1-25-22-33-45(54)37(25)57-34(49)19-13-12-18-32(56-40(51)28-14-8-6-9-15-28)31-21-20-29(26(31)2)23-42(4,53)47(55)36(50)35(39-44(24-48,59-39)41(45)52)46(33)27(3)38(47)58-43(5,60-46)30-16-10-7-11-17-30/h6-19,25-27,29,31-33,35-39,41,48,50,52-55H,20-24H2,1-5H3/b18-12+,19-13+/t25-,26-,27+,29+,31-,32-,33+,35+,36+,37-,38-,39-,41+,42+,43?,44-,45+,46-,47+/m0/s1
InChIKey
PKENBFNYEWMNRG-IANJOEFPSA-N
Compound name
[(1R,2S,4R,5S,6S,7R,9S,10S,13E,15E,17S,18S,21R,23R,24R,25S,29R,30R,31R,32S)-5,6,23,24,30-pentahydroxy-4-(hydroxymethyl)-9,23,27,31,32-pentamethyl-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

830.38776 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.39504 270.5
[M+Na]+ 853.37698 271.8
[M-H]- 829.38048 267.4
[M+NH4]+ 848.42158 269.5
[M+K]+ 869.35092 255.0
[M+H-H2O]+ 813.38502 252.2
[M+HCOO]- 875.38596 270.7
[M+CH3COO]- 889.40161 273.5
[M+Na-2H]- 851.36243 280.4
[M]+ 830.38721 277.5
[M]- 830.38831 277.5
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.