CID 9803625

Chembl306113

Structural Information

Molecular Formula
C27H42O5
SMILES
CCC(C)(C)C(=O)O[C@H]1C[C@H](C[C@H]2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)/C=C/C
InChI
InChI=1S/C27H42O5/c1-6-8-18-13-19-10-9-17(3)22(12-11-21-15-20(28)16-24(29)31-21)25(19)23(14-18)32-26(30)27(4,5)7-2/h6,8-10,17-23,25,28H,7,11-16H2,1-5H3/b8-6+/t17-,18-,19-,20+,21+,22-,23-,25-/m0/s1
InChIKey
FPFKPDQXLUTVQE-XNFUBWTISA-N
Compound name
[(1S,3S,4aR,7S,8S,8aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

446.30322 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.31050 212.6
[M+Na]+ 469.29244 213.5
[M-H]- 445.29594 216.7
[M+NH4]+ 464.33704 220.8
[M+K]+ 485.26638 210.4
[M+H-H2O]+ 429.30048 205.0
[M+HCOO]- 491.30142 218.4
[M+CH3COO]- 505.31707 234.7
[M+Na-2H]- 467.27789 207.1
[M]+ 446.30267 210.0
[M]- 446.30377 210.0
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

patents stripe