CID 218491

2-chloroethylaminoethyl dehydroabietate hydrochloride

Structural Information

Molecular Formula
C24H36ClNO2
SMILES
CC(C)C1=CC2=C(C=C1)[C@@]3(CCC[C@]([C@H]3CC2)(CCNCCCl)C(=O)OC)C
InChI
InChI=1S/C24H36ClNO2/c1-17(2)18-6-8-20-19(16-18)7-9-21-23(20,3)10-5-11-24(21,22(27)28-4)12-14-26-15-13-25/h6,8,16-17,21,26H,5,7,9-15H2,1-4H3/t21-,23-,24+/m0/s1
InChIKey
GOYVPTWEZNGHOY-OEMFJLHTSA-N
Compound name
methyl (1R,4aR,10aS)-1-[2-(2-chloroethylamino)ethyl]-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.24347 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.25075 200.2
[M+Na]+ 428.23269 204.2
[M-H]- 404.23619 203.2
[M+NH4]+ 423.27729 217.6
[M+K]+ 444.20663 198.4
[M+H-H2O]+ 388.24073 193.7
[M+HCOO]- 450.24167 208.5
[M+CH3COO]- 464.25732 228.1
[M+Na-2H]- 426.21814 200.5
[M]+ 405.24292 201.2
[M]- 405.24402 201.2
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.