CID 71590695

Acetoxy-[(1r)-1,5-dimethyl-4-oxo-hexyl]-trimethyl-[?]carboxylic acid

Structural Information

Molecular Formula
C32H50O5
SMILES
C[C@H](CCC(=O)C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC34C2CC[C@@H]5C3(C4)CC[C@@H]([C@@]5(C)C(=O)O)OC(=O)C)C)C
InChI
InChI=1S/C32H50O5/c1-19(2)23(34)9-8-20(3)22-12-14-29(6)24-10-11-25-30(7,27(35)36)26(37-21(4)33)13-15-31(25)18-32(24,31)17-16-28(22,29)5/h19-20,22,24-26H,8-18H2,1-7H3,(H,35,36)/t20-,22-,24?,25+,26+,28-,29+,30+,31?,32?/m1/s1
InChIKey
ZVKOTDKTSIZJGD-DXCOXWNASA-N
Compound name
(6S,7S,8R,12S,15R,16R)-6-acetyloxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-oxoheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.36584 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.37312 222.2
[M+Na]+ 537.35506 224.4
[M-H]- 513.35856 225.0
[M+NH4]+ 532.39966 236.5
[M+K]+ 553.32900 222.9
[M+H-H2O]+ 497.36310 220.0
[M+HCOO]- 559.36404 219.8
[M+CH3COO]- 573.37969 247.4
[M+Na-2H]- 535.34051 216.8
[M]+ 514.36529 223.9
[M]- 514.36639 223.9
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.