CID 470660

(4as,6as,6br,10s,12ar)-10-(4-hydroxy-4-oxo-butanoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Structural Information

Molecular Formula
C34H52O6
SMILES
C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C)OC(=O)CCC(=O)O
InChI
InChI=1S/C34H52O6/c1-29(2)16-18-34(28(38)39)19-17-32(6)21(22(34)20-29)8-9-24-31(5)14-13-25(40-27(37)11-10-26(35)36)30(3,4)23(31)12-15-33(24,32)7/h8,22-25H,9-20H2,1-7H3,(H,35,36)(H,38,39)/t22?,23?,24?,25-,31-,32+,33+,34-/m0/s1
InChIKey
ZLVQQEYNCCJVLQ-FNOYKFJWSA-N
Compound name
(4aS,6aS,6bR,10S,12aR)-10-(3-carboxypropanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

556.3764 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.38368 231.7
[M+Na]+ 579.36562 234.2
[M-H]- 555.36912 231.0
[M+NH4]+ 574.41022 249.3
[M+K]+ 595.33956 230.7
[M+H-H2O]+ 539.37366 223.5
[M+HCOO]- 601.37460 226.3
[M+CH3COO]- 615.39025 252.8
[M+Na-2H]- 577.35107 229.8
[M]+ 556.37585 227.3
[M]- 556.37695 227.3
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.