CID 71594708

[(3s,5r,6ar,6br,8ar,14br)-5-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl] acetate

Structural Information

Molecular Formula
C32H52O3
SMILES
CC(=O)O[C@H]1CC[C@@]2(C3CCC4C5=CC(CC[C@@]5(CC[C@]4([C@@]3(C[C@H](C2C1(C)C)O)C)C)C)(C)C)C
InChI
InChI=1S/C32H52O3/c1-20(33)35-25-12-13-30(7)24-11-10-21-22-18-27(2,3)14-15-29(22,6)16-17-31(21,8)32(24,9)19-23(34)26(30)28(25,4)5/h18,21,23-26,34H,10-17,19H2,1-9H3/t21?,23-,24?,25+,26?,29-,30-,31-,32-/m1/s1
InChIKey
AREVFNRRRYVDPO-NTBFUMENSA-N
Compound name
[(3S,5R,6aR,6bR,8aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

484.39163 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.39891 216.7
[M+Na]+ 507.38085 221.9
[M-H]- 483.38435 218.7
[M+NH4]+ 502.42545 238.8
[M+K]+ 523.35479 216.5
[M+H-H2O]+ 467.38889 206.6
[M+HCOO]- 529.38983 214.8
[M+CH3COO]- 543.40548 221.5
[M+Na-2H]- 505.36630 215.5
[M]+ 484.39108 211.3
[M]- 484.39218 211.3
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.