CID 5273903

(6r)-2-methyl-6-[tetramethyl(oxo)[?]yl]heptanoic acid

Structural Information

Molecular Formula
C30H48O3
SMILES
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC34[C@H]2CC[C@@H]5C3(C4)CCC(=O)C5(C)C)C)C
InChI
InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h19-23H,7-18H2,1-6H3,(H,32,33)/t19-,20?,21-,22+,23+,27-,28+,29?,30?/m1/s1
InChIKey
IIUXRYBFJIQPEV-ZPAICZMDSA-N
Compound name
(6R)-2-methyl-6-[(8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.36035 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.36763 212.1
[M+Na]+ 479.34957 215.7
[M-H]- 455.35307 215.7
[M+NH4]+ 474.39417 229.0
[M+K]+ 495.32351 212.6
[M+H-H2O]+ 439.35761 208.2
[M+HCOO]- 501.35855 212.0
[M+CH3COO]- 515.37420 237.8
[M+Na-2H]- 477.33502 208.2
[M]+ 456.35980 211.8
[M]- 456.36090 211.8
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.