CID 467407

3,28-di-o-(3',4',5'-trimethoxy)-benzoyl-dihydrobetulinic anhydride

Structural Information

Molecular Formula
C50H70O11
SMILES
CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)C)C(=O)OC(=O)C7=CC(=C(C(=C7)OC)OC)OC
InChI
InChI=1S/C50H70O11/c1-28(2)31-16-21-50(45(53)61-44(52)30-26-35(56-10)42(59-13)36(27-30)57-11)23-22-48(6)32(40(31)50)14-15-38-47(5)19-18-39(46(3,4)37(47)17-20-49(38,48)7)60-43(51)29-24-33(54-8)41(58-12)34(25-29)55-9/h24-28,31-32,37-40H,14-23H2,1-13H3/t31-,32+,37-,38+,39-,40+,47-,48+,49+,50-/m0/s1
InChIKey
DGKHKYLNQQBZAK-IMCWRLTOSA-N
Compound name
(3,4,5-trimethoxybenzoyl) (1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-9-(3,4,5-trimethoxybenzoyl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

846.4918 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.49908 285.5
[M+Na]+ 869.48102 284.2
[M-H]- 845.48452 291.7
[M+NH4]+ 864.52562 291.4
[M+K]+ 885.45496 287.0
[M+H-H2O]+ 829.48906 274.5
[M+HCOO]- 891.49000 279.5
[M+CH3COO]- 905.50565 308.1
[M+Na-2H]- 867.46647 312.5
[M]+ 846.49125 292.0
[M]- 846.49235 292.0
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.