CID 4072658

Dimethyl alpha,alpha'-dichloro-5,7-dimethyl-1,3-adamantanediacetate

Structural Information

Molecular Formula
C18H26Cl2O4
SMILES
CC12CC3(CC(C1)(CC(C2)(C3)C(C(=O)OC)Cl)C(C(=O)OC)Cl)C
InChI
InChI=1S/C18H26Cl2O4/c1-15-5-16(2)8-17(6-15,11(19)13(21)23-3)10-18(7-15,9-16)12(20)14(22)24-4/h11-12H,5-10H2,1-4H3
InChIKey
VNCNDLWHRXLTQV-UHFFFAOYSA-N
Compound name
methyl 2-chloro-2-[3-(1-chloro-2-methoxy-2-oxoethyl)-5,7-dimethyl-1-adamantyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.12082 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.12810 186.4
[M+Na]+ 399.11004 190.6
[M-H]- 375.11354 181.2
[M+NH4]+ 394.15464 211.9
[M+K]+ 415.08398 186.3
[M+H-H2O]+ 359.11808 183.4
[M+HCOO]- 421.11902 180.4
[M+CH3COO]- 435.13467 220.2
[M+Na-2H]- 397.09549 193.0
[M]+ 376.12027 194.0
[M]- 376.12137 194.0
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.