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]+ 467.35198 207.6
[M+Na]+ 489.33392 214.0
[M-H]- 465.33742 216.9
[M+NH4]+ 484.37852 225.6
[M+K]+ 505.30786 211.0
[M+H-H2O]+ 449.34196 202.9
[M+HCOO]- 511.34290 210.3
[M+CH3COO]- 525.35855 214.8
[M+Na-2H]- 487.31937 203.6
[M]+ 466.34415 208.6
[M]- 466.34525 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.