CID 476532

Methyl (4ar,5r,6ar,6as,6br,8ar,10s,12ar,14bs)-5,10-di(butanoyloxy)-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
C39H62O6
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)OC(=O)CCC)C)C)C
InChI
InChI=1S/C39H62O6/c1-11-13-31(40)44-29-18-19-36(7)27(35(29,5)6)17-20-37(8)28(36)16-15-25-26-23-34(3,4)21-22-39(26,33(42)43-10)30(24-38(25,37)9)45-32(41)14-12-2/h15,26-30H,11-14,16-24H2,1-10H3/t26-,27-,28+,29-,30+,36-,37+,38+,39+/m0/s1
InChIKey
OWYZSZOAYIZNEY-JGYRBAABSA-N
Compound name
methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-di(butanoyloxy)-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

626.45465 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.46193 245.2
[M+Na]+ 649.44387 247.0
[M-H]- 625.44737 246.2
[M+NH4]+ 644.48847 261.5
[M+K]+ 665.41781 244.3
[M+H-H2O]+ 609.45191 235.7
[M+HCOO]- 671.45285 240.9
[M+CH3COO]- 685.46850 269.6
[M+Na-2H]- 647.42932 241.6
[M]+ 626.45410 245.3
[M]- 626.45520 245.3
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.