CID 145969558

Callyspongiamide b

Structural Information

Molecular Formula
C14H19Cl6NO2
SMILES
CCC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)NC(=O)/C=C/[C@H](C)C(Cl)(Cl)Cl
InChI
InChI=1S/C14H19Cl6NO2/c1-4-11(22)10(7-9(3)14(18,19)20)21-12(23)6-5-8(2)13(15,16)17/h5-6,8-10H,4,7H2,1-3H3,(H,21,23)/b6-5+/t8-,9-,10-/m0/s1
InChIKey
ZQVVKTNITFQVMX-JKNZDJNPSA-N
Compound name
(E,4S)-5,5,5-trichloro-4-methyl-N-[(2S,4S)-1,1,1-trichloro-2-methyl-5-oxoheptan-4-yl]pent-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.95468 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.96196 204.9
[M+Na]+ 465.94390 211.2
[M+NH4]+ 460.98850 208.1
[M+K]+ 481.91784 205.8
[M-H]- 441.94740 200.2
[M+Na-2H]- 463.92935 203.0
[M]+ 442.95413 205.4
[M]- 442.95523 205.4
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.