CID 470647

3-o-malonyl-betulinic acid

Structural Information

Molecular Formula
C33H50O6
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CC(=O)O)C)C(=O)O
InChI
InChI=1S/C33H50O6/c1-19(2)20-10-15-33(28(37)38)17-16-31(6)21(27(20)33)8-9-23-30(5)13-12-24(39-26(36)18-25(34)35)29(3,4)22(30)11-14-32(23,31)7/h20-24,27H,1,8-18H2,2-7H3,(H,34,35)(H,37,38)/t20-,21+,22?,23+,24-,27+,30-,31+,32+,33-/m0/s1
InChIKey
WTCSFOSXHHLCMF-GDIXHUQRSA-N
Compound name
(1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-9-(2-carboxyacetyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

542.3607 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.36798 230.2
[M+Na]+ 565.34992 231.8
[M-H]- 541.35342 229.6
[M+NH4]+ 560.39452 248.3
[M+K]+ 581.32386 227.0
[M+H-H2O]+ 525.35796 225.4
[M+HCOO]- 587.35890 225.1
[M+CH3COO]- 601.37455 250.5
[M+Na-2H]- 563.33537 224.4
[M]+ 542.36015 224.2
[M]- 542.36125 224.2
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.