CID 3037954

Malouetine dichloride

Structural Information

Molecular Formula
C27H52N2
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)[N+](C)(C)C)C)C)[N+](C)(C)C
InChI
InChI=1S/C27H52N2/c1-19(28(4,5)6)23-12-13-24-22-11-10-20-18-21(29(7,8)9)14-16-26(20,2)25(22)15-17-27(23,24)3/h19-25H,10-18H2,1-9H3/q+2/t19-,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1
InChIKey
GZSAKRZKIDBCQL-PERCSONFSA-N
Compound name
[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(trimethylazaniumyl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.41306 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.42034 198.6
[M+Na]+ 427.40228 198.4
[M-H]- 403.40578 203.6
[M+NH4]+ 422.44688 218.2
[M+K]+ 443.37622 184.0
[M+H-H2O]+ 387.41032 197.3
[M+HCOO]- 449.41126 204.6
[M+CH3COO]- 463.42691 227.7
[M+Na-2H]- 425.38773 203.1
[M]+ 404.41251 189.1
[M]- 404.41361 189.1
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.