CID 145968634

Callyspongiamide a

Structural Information

Molecular Formula
C16H26Cl6N2O2
SMILES
CCC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)NC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)N(C)C
InChI
InChI=1S/C16H26Cl6N2O2/c1-6-13(25)11(7-9(2)15(17,18)19)23-14(26)12(24(4)5)8-10(3)16(20,21)22/h9-12H,6-8H2,1-5H3,(H,23,26)/t9-,10-,11-,12-/m0/s1
InChIKey
HOXGICVBHXJSEI-BJDJZHNGSA-N
Compound name
(2S,4S)-5,5,5-trichloro-2-(dimethylamino)-4-methyl-N-[(2S,4S)-1,1,1-trichloro-2-methyl-5-oxoheptan-4-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

488.01254 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.019816 202.3
[M+Na]+ 511.001758 203.7
[M-H]- 487.005264 197.8
[M+NH4]+ 506.046363 210.2
[M+K]+ 526.975698 200.5
[M+H-H2O]+ 471.009800 201.3
[M+HCOO]- 533.010741 189.3
[M+CH3COO]- 547.026391 240.0
[M+Na-2H]- 508.987206 193.9
[M]+ 488.01199142 202.0
[M]- 488.01308858 202.0
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.