CID 171120471

Lup-20(29)-en-3beta-(3,6r-dihydroxybehenate)

Structural Information

Molecular Formula
C52H92O4
SMILES
CCCCCCCCCCCCCCCC[C@H](CCC(CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C)C(=C)C)C)O)O
InChI
InChI=1S/C52H92O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-39(53)25-26-40(54)37-46(55)56-45-31-33-50(7)43(48(45,4)5)30-34-52(9)44(50)28-27-42-47-41(38(2)3)29-32-49(47,6)35-36-51(42,52)8/h39-45,47,53-54H,2,10-37H2,1,3-9H3/t39-,40?,41+,42-,43+,44-,45+,47-,49-,50+,51-,52-/m1/s1
InChIKey
XCNHXJJGQOIKGE-HSCDBMGRSA-N
Compound name
[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (6R)-3,6-dihydroxydocosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

780.6996 Da
Monoisotopic Mass

18.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.70688 297.8
[M+Na]+ 803.68882 290.5
[M-H]- 779.69232 292.2
[M+NH4]+ 798.73342 305.8
[M+K]+ 819.66276 282.5
[M+H-H2O]+ 763.69686 289.9
[M+HCOO]- 825.69780 285.2
[M+CH3COO]- 839.71345 296.6
[M+Na-2H]- 801.67427 282.1
[M]+ 780.69905 294.6
[M]- 780.70015 294.6
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.