CID 455272

Betulinic acid, 28-coohch2coome

Structural Information

Molecular Formula
C33H52O5
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)O)C)C(=O)OCC(=O)OC
InChI
InChI=1S/C33H52O5/c1-20(2)21-11-16-33(28(36)38-19-26(35)37-8)18-17-31(6)22(27(21)33)9-10-24-30(5)14-13-25(34)29(3,4)23(30)12-15-32(24,31)7/h21-25,27,34H,1,9-19H2,2-8H3/t21?,22-,23+,24-,25+,27-,30+,31-,32-,33+/m1/s1
InChIKey
LTZAIRFLKGABFV-XLCOEZOPSA-N
Compound name
(2-methoxy-2-oxoethyl) (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

528.3815 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.38878 229.4
[M+Na]+ 551.37072 231.7
[M-H]- 527.37422 230.3
[M+NH4]+ 546.41532 249.1
[M+K]+ 567.34466 226.4
[M+H-H2O]+ 511.37876 223.0
[M+HCOO]- 573.37970 226.4
[M+CH3COO]- 587.39535 249.2
[M+Na-2H]- 549.35617 223.9
[M]+ 528.38095 224.4
[M]- 528.38205 224.4
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.