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
2
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 192.8
[M+Na]+ 465.94390 195.7
[M-H]- 441.94740 187.1
[M+NH4]+ 460.98850 201.8
[M+K]+ 481.91784 190.8
[M+H-H2O]+ 425.95194 191.9
[M+HCOO]- 487.95288 179.4
[M+CH3COO]- 501.96853 226.9
[M+Na-2H]- 463.92935 186.1
[M]+ 442.95413 190.6
[M]- 442.95523 190.6
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.