CID 134815278

B-amirin acetate

Structural Information

Molecular Formula
C31H50O2
SMILES
CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4C3CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C
InChI
InChI=1S/C31H50O2/c1-20(32)33-26-13-16-31(8)24(28(26,4)5)12-15-30(7)22-11-14-29(6)18-17-27(2,3)19-23(29)21(22)9-10-25(30)31/h9,22-26H,10-19H2,1-8H3/t22?,23-,24?,25?,26-,29-,30-,31-/m0/s1
InChIKey
NRWGSQKSIOQTPX-XEWMJFFBSA-N
Compound name
[(3S,6aR,8aS,12aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.38107 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.38835 213.6
[M+Na]+ 477.37029 217.5
[M-H]- 453.37379 216.6
[M+NH4]+ 472.41489 235.5
[M+K]+ 493.34423 211.6
[M+H-H2O]+ 437.37833 202.4
[M+HCOO]- 499.37927 213.4
[M+CH3COO]- 513.39492 218.7
[M+Na-2H]- 475.35574 211.5
[M]+ 454.38052 206.5
[M]- 454.38162 206.5
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.