CID 24770042

Parguesterol a

Structural Information

Molecular Formula
C28H44O2
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=C4[C@@]3(CC[C@@H](C4)O)C)C=O)C
InChI
InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-21(16-29)25-15-20(30)11-13-28(25,6)24(26)12-14-27(22,23)5/h16-17,19-20,22-24,26,30H,3,7-15H2,1-2,4-6H3/t19-,20+,22-,23+,24+,26+,27-,28-/m1/s1
InChIKey
ZGCGMYXRXTYHNJ-RVHZRYLBSA-N
Compound name
(3R,3aR,5aS,5bR,8S,10aS,10bS)-8-hydroxy-3a,5b-dimethyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

412.33414 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.34142 211.1
[M+Na]+ 435.32336 213.6
[M-H]- 411.32686 213.2
[M+NH4]+ 430.36796 231.4
[M+K]+ 451.29730 206.6
[M+H-H2O]+ 395.33140 206.7
[M+HCOO]- 457.33234 216.7
[M+CH3COO]- 471.34799 230.5
[M+Na-2H]- 433.30881 201.9
[M]+ 412.33359 206.5
[M]- 412.33469 206.5
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.