CID 171119936

Commikuanoid a

Structural Information

Molecular Formula
C31H46O3
SMILES
CC(=C[C@H]1C[C@@H]([C@H](O1)OC)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)C=CC(=O)C6(C)C)C)C)C
InChI
InChI=1S/C31H46O3/c1-19(2)16-20-17-21(26(33-7)34-20)22-10-12-29(6)24-9-8-23-27(3,4)25(32)11-13-30(23)18-31(24,30)15-14-28(22,29)5/h11,13,16,20-24,26H,8-10,12,14-15,17-18H2,1-7H3/t20-,21+,22+,23-,24-,26-,28+,29-,30+,31-/m0/s1
InChIKey
IYMDGDMQHUIHPB-CBEKUQLRSA-N
Compound name
(1S,3S,8R,11S,12S,15R,16R)-15-[(2S,3R,5R)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.3447 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.351976 207.6
[M+Na]+ 489.333918 214.0
[M-H]- 465.337424 216.9
[M+NH4]+ 484.378523 225.6
[M+K]+ 505.307858 211.0
[M+H-H2O]+ 449.341960 202.9
[M+HCOO]- 511.342901 210.3
[M+CH3COO]- 525.358551 214.8
[M+Na-2H]- 487.319366 203.6
[M]+ 466.34415142 208.6
[M]- 466.34524858 208.6
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.