CID 157392

79679-46-2

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]+ 587.35788 232.1
[M+Na]+ 609.33982 234.3
[M-H]- 585.34332 231.4
[M+NH4]+ 604.38442 246.8
[M+K]+ 625.31376 233.0
[M+H-H2O]+ 569.34786 225.8
[M+HCOO]- 631.34880 225.9
[M+CH3COO]- 645.36445 260.3
[M+Na-2H]- 607.32527 228.9
[M]+ 586.35005 229.6
[M]- 586.35115 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.