CID 476533

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

Structural Information

Molecular Formula
C35H56O5
SMILES
CCCC(=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/C35H56O5/c1-10-11-28(37)40-27-15-16-32(6)24(31(27,4)5)14-17-33(7)25(32)13-12-22-23-20-30(2,3)18-19-35(23,29(38)39-9)26(36)21-34(22,33)8/h12,23-27,36H,10-11,13-21H2,1-9H3/t23-,24-,25+,26+,27-,32-,33+,34+,35+/m0/s1
InChIKey
ILNBISUKRRRETH-QLYKZEOGSA-N
Compound name
methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-butanoyloxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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

556.4128 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.42008 231.8
[M+Na]+ 579.40202 235.3
[M-H]- 555.40552 232.7
[M+NH4]+ 574.44662 250.6
[M+K]+ 595.37596 231.4
[M+H-H2O]+ 539.41006 222.4
[M+HCOO]- 601.41100 228.2
[M+CH3COO]- 615.42665 255.5
[M+Na-2H]- 577.38747 229.7
[M]+ 556.41225 229.0
[M]- 556.41335 229.0
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.