CID 476530

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

Structural Information

Molecular Formula
C41H66O6
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)OC(=O)CCCC)C)C)C
InChI
InChI=1S/C41H66O6/c1-11-13-15-33(42)46-31-20-21-38(7)29(37(31,5)6)19-22-39(8)30(38)18-17-27-28-25-36(3,4)23-24-41(28,35(44)45-10)32(26-40(27,39)9)47-34(43)16-14-12-2/h17,28-32H,11-16,18-26H2,1-10H3/t28-,29-,30+,31-,32+,38-,39+,40+,41+/m0/s1
InChIKey
QZTQJHUFDOIHBB-FMNWSVSNSA-N
Compound name
methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-di(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

654.48596 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.49324 252.6
[M+Na]+ 677.47518 253.4
[M-H]- 653.47868 253.0
[M+NH4]+ 672.51978 267.6
[M+K]+ 693.44912 250.5
[M+H-H2O]+ 637.48322 242.8
[M+HCOO]- 699.48416 247.5
[M+CH3COO]- 713.49981 274.7
[M+Na-2H]- 675.46063 248.0
[M]+ 654.48541 253.1
[M]- 654.48651 253.1
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.