CID 71595109

[(3s,6ar,6br,8as,10r,14br)-10-acetoxy-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
C34H54O4
SMILES
CC(=O)O[C@H]1CC[C@@]2(C3CCC4C5=CC([C@@H](C[C@@]5(CC[C@]4([C@@]3(CCC2C1(C)C)C)C)C)OC(=O)C)(C)C)C
InChI
InChI=1S/C34H54O4/c1-21(35)37-27-14-15-32(8)25(30(27,5)6)13-16-34(10)26(32)12-11-23-24-19-29(3,4)28(38-22(2)36)20-31(24,7)17-18-33(23,34)9/h19,23,25-28H,11-18,20H2,1-10H3/t23?,25?,26?,27-,28+,31-,32-,33+,34+/m0/s1
InChIKey
KCZYCXIBYIWJGG-ZUNHMGHVSA-N
Compound name
[(3S,6aR,6bR,8aS,10R,14bR)-10-acetyloxy-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

526.4022 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.40948 223.4
[M+Na]+ 549.39142 227.9
[M-H]- 525.39492 226.0
[M+NH4]+ 544.43602 244.2
[M+K]+ 565.36536 223.9
[M+H-H2O]+ 509.39946 213.4
[M+HCOO]- 571.40040 221.6
[M+CH3COO]- 585.41605 252.7
[M+Na-2H]- 547.37687 221.4
[M]+ 526.40165 220.3
[M]- 526.40275 220.3
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.