CID 139591077

Columbamide e

Structural Information

Molecular Formula
C23H42Cl3NO3
SMILES
CN([C@H](CO)COC)C(=O)CCC=CCCCC[C@@H](CCCCCCCC(Cl)Cl)Cl
InChI
InChI=1S/C23H42Cl3NO3/c1-27(21(18-28)19-30-2)23(29)17-13-9-4-3-6-10-14-20(24)15-11-7-5-8-12-16-22(25)26/h4,9,20-22,28H,3,5-8,10-19H2,1-2H3/t20-,21+/m0/s1
InChIKey
VKISHKUYLSSBSY-LEWJYISDSA-N
Compound name
(10R)-10,18,18-trichloro-N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-N-methyloctadec-4-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.22302 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.23030 219.4
[M+Na]+ 508.21224 219.9
[M-H]- 484.21574 215.9
[M+NH4]+ 503.25684 228.5
[M+K]+ 524.18618 213.0
[M+H-H2O]+ 468.22028 214.8
[M+HCOO]- 530.22122 221.0
[M+CH3COO]- 544.23687 240.2
[M+Na-2H]- 506.19769 210.5
[M]+ 485.22247 229.0
[M]- 485.22357 229.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.