CID 10424032

Sinulobatin b

Structural Information

Molecular Formula
C20H28O
SMILES
C[C@@H]1CC[C@H]2[C@@H](C(=O)[C@@H]([C@@H]3C2=C1CCC3=C)C=C(C)C)C
InChI
InChI=1S/C20H28O/c1-11(2)10-17-18-13(4)7-8-15-12(3)6-9-16(19(15)18)14(5)20(17)21/h10,12,14,16-18H,4,6-9H2,1-3,5H3/t12-,14+,16+,17-,18-/m1/s1
InChIKey
CLCADWBFWGLAJS-QGULPLLQSA-N
Compound name
(1R,3S,3aS,6R,9aS)-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-3,3a,4,5,6,7,8,9a-octahydro-1H-phenalen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

284.21402 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.22130 169.4
[M+Na]+ 307.20324 174.6
[M-H]- 283.20674 172.7
[M+NH4]+ 302.24784 188.2
[M+K]+ 323.17718 169.2
[M+H-H2O]+ 267.21128 163.3
[M+HCOO]- 329.21222 180.7
[M+CH3COO]- 343.22787 209.9
[M+Na-2H]- 305.18869 167.2
[M]+ 284.21347 164.5
[M]- 284.21457 164.5
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

patents stripe