CID 25150849

Jb1

Structural Information

Molecular Formula
C28H50O3
SMILES
CCCC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CCCC2CCC3=C([C@H](C[C@@H](C3)O)O)C)C
InChI
InChI=1S/C28H50O3/c1-5-6-8-21(14-16-29)19(2)25-12-13-26-22(9-7-15-28(25,26)4)10-11-23-17-24(30)18-27(31)20(23)3/h19,21-22,24-27,29-31H,5-18H2,1-4H3/t19-,21+,22?,24-,25-,26+,27+,28-/m1/s1
InChIKey
DHZOGFADXFKXSH-PMMQCNKASA-N
Compound name
(1R,3S)-5-[2-[(1R,3aS,7aS)-1-[(2R,3S)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethyl]-4-methylcyclohex-4-ene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.376 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.38328 216.8
[M+Na]+ 457.36522 215.8
[M-H]- 433.36872 217.2
[M+NH4]+ 452.40982 229.2
[M+K]+ 473.33916 210.0
[M+H-H2O]+ 417.37326 210.7
[M+HCOO]- 479.37420 221.8
[M+CH3COO]- 493.38985 229.5
[M+Na-2H]- 455.35067 206.5
[M]+ 434.37545 211.3
[M]- 434.37655 211.3
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.