CID 3008860

Chembl332557

Structural Information

Molecular Formula
C31H48O4
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)C(=O)C[C@@H]([C@@]5(C)C(=O)O)O)C)C
InChI
InChI=1S/C31H48O4/c1-18(2)19(3)8-9-20(4)21-12-13-28(6)22-10-11-23-29(7,26(34)35)24(32)16-25(33)31(23)17-30(22,31)15-14-27(21,28)5/h18,20-24,32H,3,8-17H2,1-2,4-7H3,(H,34,35)/t20-,21-,22+,23+,24+,27-,28+,29+,30+,31-/m1/s1
InChIKey
DFBCVZCHRMESFM-IPRKTUQPSA-N
Compound name
(1S,3S,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

484.35526 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.36254 214.3
[M+Na]+ 507.34448 217.8
[M-H]- 483.34798 216.5
[M+NH4]+ 502.38908 229.6
[M+K]+ 523.31842 214.5
[M+H-H2O]+ 467.35252 212.4
[M+HCOO]- 529.35346 211.7
[M+CH3COO]- 543.36911 241.9
[M+Na-2H]- 505.32993 209.3
[M]+ 484.35471 213.7
[M]- 484.35581 213.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.