CID 12190931

Methyl (4s,6s)-7,7,7-trichloro-2,2,6-trimethyl-3-oxo-4-[[(3s)-4,4,4-trichloro-3-methyl-1-oxobutyl]amino]heptanoate

Structural Information

Molecular Formula
C16H23Cl6NO4
SMILES
C[C@@H](C[C@@H](C(=O)C(C)(C)C(=O)OC)NC(=O)C[C@H](C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI
InChI=1S/C16H23Cl6NO4/c1-8(15(17,18)19)6-10(12(25)14(3,4)13(26)27-5)23-11(24)7-9(2)16(20,21)22/h8-10H,6-7H2,1-5H3,(H,23,24)/t8-,9-,10-/m0/s1
InChIKey
HEECAFWSCHGCSA-GUBZILKMSA-N
Compound name
methyl (4S,6S)-7,7,7-trichloro-2,2,6-trimethyl-3-oxo-4-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.97583 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.98311 196.9
[M+Na]+ 525.96505 199.4
[M-H]- 501.96855 192.3
[M+NH4]+ 521.00965 204.3
[M+K]+ 541.93899 196.3
[M+H-H2O]+ 485.97309 196.8
[M+HCOO]- 547.97403 182.3
[M+CH3COO]- 561.98968 235.6
[M+Na-2H]- 523.95050 191.0
[M]+ 502.97528 197.5
[M]- 502.97638 197.5
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.