CID 476531

Methyl (4ar,5r,6ar,6as,6br,8ar,10s,12ar,14bs)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-pentanoyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Structural Information

Molecular Formula
C36H58O5
SMILES
CCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)O)C)C)C
InChI
InChI=1S/C36H58O5/c1-10-11-12-29(38)41-28-16-17-33(6)25(32(28,4)5)15-18-34(7)26(33)14-13-23-24-21-31(2,3)19-20-36(24,30(39)40-9)27(37)22-35(23,34)8/h13,24-28,37H,10-12,14-22H2,1-9H3/t24-,25-,26+,27+,28-,33-,34+,35+,36+/m0/s1
InChIKey
AOKGWENYNIEUGE-VSHBWPNLSA-N
Compound name
methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-pentanoyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

570.4284 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.43568 235.5
[M+Na]+ 593.41762 238.6
[M-H]- 569.42112 236.2
[M+NH4]+ 588.46222 253.7
[M+K]+ 609.39156 234.5
[M+H-H2O]+ 553.42566 226.0
[M+HCOO]- 615.42660 231.5
[M+CH3COO]- 629.44225 258.1
[M+Na-2H]- 591.40307 232.9
[M]+ 570.42785 233.0
[M]- 570.42895 233.0
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.