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

literature stripe

Patent stripe

patents stripe