CID 220359

Nsc2979

Structural Information

Molecular Formula
C20H30Cl4O2
SMILES
CC(C)C1(CCC2C3(CCCC(C3CC(C2(C1Cl)Cl)Cl)(C)C(=O)O)C)Cl
InChI
InChI=1S/C20H30Cl4O2/c1-11(2)19(23)9-6-12-17(3)7-5-8-18(4,16(25)26)13(17)10-14(21)20(12,24)15(19)22/h11-15H,5-10H2,1-4H3,(H,25,26)
InChIKey
CUPOGARAUNRNNM-UHFFFAOYSA-N
Compound name
7,8,8a,9-tetrachloro-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.1 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.10728 185.0
[M+Na]+ 465.08922 192.0
[M-H]- 441.09272 184.8
[M+NH4]+ 460.13382 204.5
[M+K]+ 481.06316 185.5
[M+H-H2O]+ 425.09726 184.5
[M+HCOO]- 487.09820 174.3
[M+CH3COO]- 501.11385 225.8
[M+Na-2H]- 463.07467 183.3
[M]+ 442.09945 182.2
[M]- 442.10055 182.2
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.