CID 71587518

Dipotassium bryonolyl succinate

Structural Information

Molecular Formula
C34H52O6
SMILES
C[C@]12CC[C@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)CCC(=O)O)C)C)(C)C(=O)O
InChI
InChI=1S/C34H52O6/c1-29(2)23-9-8-22-21(32(23,5)14-13-25(29)40-27(37)11-10-26(35)36)12-15-34(7)24-20-31(4,28(38)39)17-16-30(24,3)18-19-33(22,34)6/h23-25H,8-20H2,1-7H3,(H,35,36)(H,38,39)/t23-,24+,25-,30+,31-,32+,33+,34-/m0/s1
InChIKey
VTAFXQYPMVMMQD-MEOXBHJQSA-N
Compound name
(2S,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-(3-carboxypropanoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

556.3764 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.38368 230.4
[M+Na]+ 579.36562 234.3
[M+NH4]+ 574.41022 243.2
[M+K]+ 595.33956 219.4
[M-H]- 555.36912 229.9
[M+Na-2H]- 577.35107 232.7
[M]+ 556.37585 231.4
[M]- 556.37695 231.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.