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

106
Patents

446.30322 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.310496 212.6
[M+Na]+ 469.292438 213.5
[M-H]- 445.295944 216.7
[M+NH4]+ 464.337043 220.8
[M+K]+ 485.266378 210.4
[M+H-H2O]+ 429.300480 205.0
[M+HCOO]- 491.301421 218.4
[M+CH3COO]- 505.317071 234.7
[M+Na-2H]- 467.277886 207.1
[M]+ 446.30267142 210.0
[M]- 446.30376858 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

No patent data available for this compound.