CID 86576429

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

Structural Information

Molecular Formula
C46H56O13
SMILES
C[C@H]1[C@@H]2CC[C@@H]1[C@H](/C=C/C=C/C(=O)O[C@H]3CC[C@@H]4[C@@]3([C@@H]([C@@]5([C@@H](O5)[C@@H]6[C@]47[C@@H]([C@@H]([C@]([C@@H]6O)([C@](C2)(C)O)O)OC(O7)(C)C8=CC=CC=C8)C)CO)O)O)OC(=O)C9=CC=CC=C9
InChI
InChI=1S/C46H56O13/c1-25-28-19-20-30(25)31(55-39(50)27-13-7-5-8-14-27)17-11-12-18-34(48)56-33-22-21-32-44(33,53)40(51)43(24-47)38(58-43)35-36(49)46(54,41(3,52)23-28)37-26(2)45(32,35)59-42(4,57-37)29-15-9-6-10-16-29/h5-18,25-26,28,30-33,35-38,40,47,49,51-54H,19-24H2,1-4H3/b17-11+,18-12+/t25-,26+,28+,30-,31-,32+,33-,35+,36+,37-,38-,40+,41+,42?,43-,44+,45-,46+/m0/s1
InChIKey
OYFBPTOGHLJBGC-JLNGJNLQSA-N
Compound name
[(1R,2S,4R,5S,6S,7R,10S,13E,15E,17S,18S,21R,23R,24R,25S,29R,30R,31R,32S)-5,6,23,24,30-pentahydroxy-4-(hydroxymethyl)-23,27,31,32-tetramethyl-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

816.3721 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.37938 275.4
[M+Na]+ 839.36132 276.9
[M-H]- 815.36482 271.4
[M+NH4]+ 834.40592 274.1
[M+K]+ 855.33526 260.1
[M+H-H2O]+ 799.36936 258.5
[M+HCOO]- 861.37030 275.2
[M+CH3COO]- 875.38595 277.7
[M+Na-2H]- 837.34677 279.1
[M]+ 816.37155 281.1
[M]- 816.37265 281.1
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.