CID 9939142

Anq-9040

Structural Information

Molecular Formula
C30H53N2O2
SMILES
CC(=O)O[C@@]1(CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC[N+]4(C)C)C)C)CN5CCCCCC5
InChI
InChI=1S/C30H53N2O2/c1-23(33)34-30(22-31-18-8-6-7-9-19-31)17-16-28(2)24(21-30)12-13-25-26(28)14-15-29(3)27(25)11-10-20-32(29,4)5/h24-27H,6-22H2,1-5H3/q+1/t24-,25+,26-,27-,28-,29-,30+/m0/s1
InChIKey
SQTWJFPTVSTQNR-MEATXOSJSA-N
Compound name
[(4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-(azepan-1-ylmethyl)-1,1,10a,12a-tetramethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-1-ium-8-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

473.4107 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.41798 223.4
[M+Na]+ 496.39992 222.3
[M-H]- 472.40342 226.0
[M+NH4]+ 491.44452 236.8
[M+K]+ 512.37386 212.5
[M+H-H2O]+ 456.40796 212.0
[M+HCOO]- 518.40890 220.4
[M+CH3COO]- 532.42455 230.9
[M+Na-2H]- 494.38537 220.7
[M]+ 473.41015 207.6
[M]- 473.41125 207.6
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.