CID 44597115

(11bs)-2,6-bis[bis[3,5-bis(trifluoromethyl)phenyl]hydroxymethyl]-3,5-dihydrospiro[4h-dinaphth[2,1-c:1',2'-e]azepine-4,4'-morpholinium] bromide

Structural Information

Molecular Formula
C60H36F24NO3
SMILES
C1COCC[N+]12CC3=C(C4=CC=CC=C4C=C3C(C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)(C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F)O)C7=C(C2)C(=CC8=CC=CC=C87)C(C9=CC(=CC(=C9)C(F)(F)F)C(F)(F)F)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O
InChI
InChI=1S/C60H36F24NO3/c61-53(62,63)35-15-31(16-36(23-35)54(64,65)66)51(86,32-17-37(55(67,68)69)24-38(18-32)56(70,71)72)47-13-29-5-1-3-7-43(29)49-45(47)27-85(9-11-88-12-10-85)28-46-48(14-30-6-2-4-8-44(30)50(46)49)52(87,33-19-39(57(73,74)75)25-40(20-33)58(76,77)78)34-21-41(59(79,80)81)26-42(22-34)60(82,83)84/h1-8,13-26,86-87H,9-12,27-28H2/q+1
InChIKey
IOWCKOIOMBHKHV-UHFFFAOYSA-N
Compound name
[16'-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]-10'-yl]-bis[3,5-bis(trifluoromethyl)phenyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1274.2312 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1275.2385 314.4
[M+Na]+ 1297.2204 325.1
[M-H]- 1273.2239 316.8
[M+NH4]+ 1292.2650 318.3
[M+K]+ 1313.1944 300.6
[M+H-H2O]+ 1257.2285 299.0
[M+HCOO]- 1319.2294 318.6
[M+CH3COO]- 1333.2451 312.7
[M+Na-2H]- 1295.2059 327.1
[M]+ 1274.2307 345.1
[M]- 1274.2317 345.1
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.