CID 46881333

Refchem:570224

Structural Information

Molecular Formula
C49H68O14
SMILES
C[C@@H]1C[C@H]2[C@@H](C[C@]3([C@H](O2)C[C@H]4[C@H](O3)C(=CC(=O)O4)C)C)O[C@@H]5[C@@H]1O[C@H]6C[C@@H]7[C@](C[C@@H]8[C@@H](O7)C/C=C\[C@@H]9[C@@H](O8)C[C@@H]1[C@@H](O9)C[C@@H]2[C@@](O1)([C@H](C[C@H](O2)CC(=C)C=O)O)C)(O[C@@]6(CC5)C)C
InChI
InChI=1S/C49H68O14/c1-24(23-50)13-27-16-38(51)49(7)42(53-27)18-33-34(61-49)17-32-28(54-33)9-8-10-29-36(56-32)22-48(6)41(57-29)20-40-46(4,63-48)12-11-30-44(60-40)25(2)14-31-37(55-30)21-47(5)39(58-31)19-35-45(62-47)26(3)15-43(52)59-35/h8-9,15,23,25,27-42,44-45,51H,1,10-14,16-22H2,2-7H3/b9-8-/t25-,27-,28-,29+,30+,31+,32+,33+,34-,35+,36-,37-,38+,39-,40+,41-,42-,44-,45-,46-,47+,48+,49+/m1/s1
InChIKey
WTXGTTBOKVQBGS-ZOTXBKINSA-N
Compound name
2-[[(1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-hydroxy-1,3,11,31,41,44-hexamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl]methyl]prop-2-enal
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

279
References

553
Patents

880.4609 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.46818 277.6
[M+Na]+ 903.45012 272.0
[M-H]- 879.45362 273.1
[M+NH4]+ 898.49472 275.3
[M+K]+ 919.42406 268.7
[M+H-H2O]+ 863.45816 277.8
[M+HCOO]- 925.45910 276.2
[M+CH3COO]- 939.47475 277.6
[M+Na-2H]- 901.43557 285.3
[M]+ 880.46035 278.5
[M]- 880.46145 278.5
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

patents stripe