CID 157392

Dtxsid401000661

Structural Information

Molecular Formula
C34H50O8
SMILES
C[C@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@]5(C)C(=O)O)OC(=O)C)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI
InChI=1S/C34H50O8/c1-18-11-14-34(29(39)40)16-15-31(6)22(26(34)19(18)2)9-10-24-30(5)17-23(41-20(3)35)27(42-21(4)36)33(8,28(37)38)25(30)12-13-32(24,31)7/h9,18-19,23-27H,10-17H2,1-8H3,(H,37,38)(H,39,40)/t18-,19-,23+,24+,25+,26-,27-,30+,31+,32+,33+,34-/m0/s1
InChIKey
FPOJHWIUZUDFHZ-ZBEAUVLGSA-N
Compound name
(2R,3R,4R,4aR,6aR,6bS,8aS,11S,12S,12aS,14aR,14bR)-2,3-diacetyloxy-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

586.3506 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.357876 232.1
[M+Na]+ 609.339818 234.3
[M-H]- 585.343324 231.4
[M+NH4]+ 604.384423 246.8
[M+K]+ 625.313758 233.0
[M+H-H2O]+ 569.347860 225.8
[M+HCOO]- 631.348801 225.9
[M+CH3COO]- 645.364451 260.3
[M+Na-2H]- 607.325266 228.9
[M]+ 586.35005142 229.6
[M]- 586.35114858 229.6
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.