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]+ 489.01982 202.3
[M+Na]+ 511.00176 203.7
[M-H]- 487.00526 197.8
[M+NH4]+ 506.04636 210.2
[M+K]+ 526.97570 200.5
[M+H-H2O]+ 471.00980 201.3
[M+HCOO]- 533.01074 189.3
[M+CH3COO]- 547.02639 240.0
[M+Na-2H]- 508.98721 193.9
[M]+ 488.01199 202.0
[M]- 488.01309 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.