CID 470644

3-o-malonyl-oleanolic acid

Structural Information

Molecular Formula
C33H50O6
SMILES
C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C)OC(=O)CC(=O)O
InChI
InChI=1S/C33H50O6/c1-28(2)14-16-33(27(37)38)17-15-31(6)20(21(33)19-28)8-9-23-30(5)12-11-24(39-26(36)18-25(34)35)29(3,4)22(30)10-13-32(23,31)7/h8,21-24H,9-19H2,1-7H3,(H,34,35)(H,37,38)/t21?,22?,23?,24-,30-,31+,32+,33-/m0/s1
InChIKey
QLNSWBMZCNQFCH-RDQARBEKSA-N
Compound name
(4aS,6aS,6bR,10S,12aR)-10-(2-carboxyacetyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

542.3607 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.36798 228.0
[M+Na]+ 565.34992 231.0
[M-H]- 541.35342 227.6
[M+NH4]+ 560.39452 246.1
[M+K]+ 581.32386 227.6
[M+H-H2O]+ 525.35796 220.0
[M+HCOO]- 587.35890 222.9
[M+CH3COO]- 601.37455 250.1
[M+Na-2H]- 563.33537 226.5
[M]+ 542.36015 223.3
[M]- 542.36125 223.3
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.