CID 4558204

155751-73-8

Structural Information

Molecular Formula
C49H72O14
SMILES
CC1CC2C(CC3(C(O2)CC4C(O3)C(=CC(=O)O4)C)C)OC5C1OC6CC7C(CC8C(O7)(CC=CC9C(O8)CC1C(O9)CC2C(O1)(C(CC(O2)C(C)CO)O)C)C)(OC6(CC5)C)C
InChI
InChI=1S/C49H72O14/c1-24-14-30-35(21-47(6)37(56-30)19-34-44(62-47)25(2)15-42(52)58-34)54-28-11-13-46(5)38(59-43(24)28)20-39-48(7,63-46)22-41-45(4,61-39)12-9-10-27-31(57-41)16-33-32(53-27)18-40-49(8,60-33)36(51)17-29(55-40)26(3)23-50/h9-10,15,24,26-41,43-44,50-51H,11-14,16-23H2,1-8H3
InChIKey
HKCCKUJGWOWTDL-UHFFFAOYSA-N
Compound name
12-hydroxy-14-(1-hydroxypropan-2-yl)-1,3,11,24,31,41,44-heptamethyl-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-39-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

884.4922 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.49948 293.1
[M+Na]+ 907.48142 292.6
[M+NH4]+ 902.52602 292.9
[M+K]+ 923.45536 296.6
[M-H]- 883.48492 291.9
[M+Na-2H]- 905.46687 297.7
[M]+ 884.49165 292.4
[M]- 884.49275 292.4
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.