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]+ 529.388776 229.4
[M+Na]+ 551.370718 231.7
[M-H]- 527.374224 230.3
[M+NH4]+ 546.415323 249.1
[M+K]+ 567.344658 226.4
[M+H-H2O]+ 511.378760 223.0
[M+HCOO]- 573.379701 226.4
[M+CH3COO]- 587.395351 249.2
[M+Na-2H]- 549.356166 223.9
[M]+ 528.38095142 224.4
[M]- 528.38204858 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.