CID 171118847

24-dimethoxy-3beta,6beta,19alpha-trihydroxyurs-12-en-28-oic acid

Structural Information

Molecular Formula
C32H52O7
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C(OC)OC)O)C)O)C)[C@@H]2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C32H52O7/c1-18-11-14-32(25(35)36)16-15-28(3)19(23(32)31(18,6)37)9-10-21-27(2)13-12-22(34)30(5,26(38-7)39-8)24(27)20(33)17-29(21,28)4/h9,18,20-24,26,33-34,37H,10-17H2,1-8H3,(H,35,36)/t18-,20-,21-,22+,23-,24-,27-,28-,29-,30-,31-,32+/m1/s1
InChIKey
USJKWZMUWKNOSF-LCKMQYNLSA-N
Compound name
(1R,2R,4aS,6aR,6aS,6bR,8R,8aR,9S,10S,12aR,14bS)-9-(dimethoxymethyl)-1,8,10-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.3713 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.37858 229.7
[M+Na]+ 571.36052 233.6
[M-H]- 547.36402 227.5
[M+NH4]+ 566.40512 247.1
[M+K]+ 587.33446 230.9
[M+H-H2O]+ 531.36856 223.2
[M+HCOO]- 593.36950 222.6
[M+CH3COO]- 607.38515 249.6
[M+Na-2H]- 569.34597 229.0
[M]+ 548.37075 226.3
[M]- 548.37185 226.3
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.