CID 131752116

Urs-13(18)-en-3beta-yl acetate

Structural Information

Molecular Formula
C32H52O2
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=C2[C@H]1C)CCC4[C@]3(CCC5[C@@]4(CCC(C5(C)C)OC(=O)C)C)C)C)C
InChI
InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h20-21,24-26H,10-19H2,1-9H3/t20-,21+,24?,25?,26?,29-,30+,31-,32-/m1/s1
InChIKey
IKRLOJLDFINHCU-QBXPSLMRSA-N
Compound name
[(6aR,6bS,8aR,11R,12S,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.39673 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.40401 221.0
[M+Na]+ 491.38595 229.5
[M+NH4]+ 486.43055 236.8
[M+K]+ 507.35989 212.0
[M-H]- 467.38945 224.7
[M+Na-2H]- 489.37140 224.6
[M]+ 468.39618 224.1
[M]- 468.39728 224.1
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.