PubChemLite - Methyl (3s,4s,6s)-7,7,7-trichloro-3-hydroxy-2,2,6-trimethyl-4-[[(3s)-4,4,4-trichloro-3-methyl-1-oxobutyl]amino]heptanoate (C16H25Cl6NO4)

Structural Information

Molecular Formula

SMILES

C[C@@H](C[C@@H]([C@H](C(C)(C)C(=O)OC)O)NC(=O)C[C@H](C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl

InChI

InChI=1S/C16H25Cl6NO4/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/h8-10,12,25H,6-7H2,1-5H3,(H,23,24)/t8-,9-,10-,12+/m0/s1

InChIKey

SDCSLPMDBRNYJO-QFOLPQNPSA-N

Compound name

methyl (3S,4S,6S)-7,7,7-trichloro-3-hydroxy-2,2,6-trimethyl-4-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]heptanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	505.99878	196.0
[M+Na]+	527.98072	197.8
[M-H]-	503.98422	190.3
[M+NH4]+	523.02532	202.9
[M+K]+	543.95466	194.8
[M+H-H2O]+	487.98876	196.3
[M+HCOO]-	549.98970	180.2
[M+CH3COO]-	564.00535	234.4
[M+Na-2H]-	525.96617	189.9
[M]+	504.99095	195.7
[M]-	504.99205	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.99878

196.0

[M+Na]+

527.98072

197.8

[M-H]-

503.98422

190.3

[M+NH4]+

523.02532

202.9

[M+K]+

543.95466

194.8

[M+H-H2O]+

487.98876

196.3

[M+HCOO]-

549.98970

180.2

[M+CH3COO]-

564.00535

234.4

[M+Na-2H]-

525.96617

189.9

[M]+

504.99095

195.7

[M]-

504.99205

195.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe