CID 455273

Betulinic acid, 3-o-acetate

Structural Information

Molecular Formula
C32H50O4
SMILES
CC(=C)C1CC[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)C)C)C(=O)O
InChI
InChI=1S/C32H50O4/c1-19(2)21-11-16-32(27(34)35)18-17-30(7)22(26(21)32)9-10-24-29(6)14-13-25(36-20(3)33)28(4,5)23(29)12-15-31(24,30)8/h21-26H,1,9-18H2,2-8H3,(H,34,35)/t21?,22-,23+,24-,25+,26-,29+,30-,31-,32+/m1/s1
InChIKey
ACWNTJJUZAIOLW-DFUPLWIOSA-N
Compound name
(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-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

498.3709 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.37818 222.6
[M+Na]+ 521.36012 225.5
[M-H]- 497.36362 223.8
[M+NH4]+ 516.40472 243.5
[M+K]+ 537.33406 219.4
[M+H-H2O]+ 481.36816 216.2
[M+HCOO]- 543.36910 219.9
[M+CH3COO]- 557.38475 245.0
[M+Na-2H]- 519.34557 216.9
[M]+ 498.37035 215.8
[M]- 498.37145 215.8
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.