CID 73493

Methyl betulinate

Structural Information

Molecular Formula
C31H50O3
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)O)C)C(=O)OC
InChI
InChI=1S/C31H50O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-25,32H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,28-,29+,30+,31-/m0/s1
InChIKey
XNZIMRUZBOZIBC-JVRMVBBZSA-N
Compound name
methyl (1R,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

23
References

176
Patents

470.376 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.38328 218.2
[M+Na]+ 493.36522 221.8
[M-H]- 469.36872 219.8
[M+NH4]+ 488.40982 240.5
[M+K]+ 509.33916 214.9
[M+H-H2O]+ 453.37326 210.9
[M+HCOO]- 515.37420 216.6
[M+CH3COO]- 529.38985 239.8
[M+Na-2H]- 491.35067 213.2
[M]+ 470.37545 210.7
[M]- 470.37655 210.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.