CID 6444491

Toxiferine i, 18,18'-dideoxy-

Structural Information

Molecular Formula
C40H46N4
SMILES
C/C=C\1/C2/C/3=C/N4C5=CC=CC=C5C67C4/C(=C\N8C3C9(C3=CC=CC=C83)C(C2)[N+](C1)(CC9)C)/C1/C(=C/C)/C[N+](C6C1)(CC7)C
InChI
InChI=1S/C40H46N4/c1-5-25-23-43(3)17-15-39-31-11-7-10-14-34(31)42-22-30-28-20-36-40(16-18-44(36,4)24-26(28)6-2)32-12-8-9-13-33(32)41(38(30)40)21-29(37(39)42)27(25)19-35(39)43/h5-14,21-22,27-28,35-38H,15-20,23-24H2,1-4H3/q+2/b25-5+,26-6+,29-21-,30-22-
InChIKey
KJHAQFGXJGTJHM-SJVAQDHQSA-N
Compound name
(9Z,25Z,28Z,38Z)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

582.37225 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.37953 249.0
[M+Na]+ 605.36147 250.0
[M-H]- 581.36497 248.6
[M+NH4]+ 600.40607 255.8
[M+K]+ 621.33541 239.8
[M+H-H2O]+ 565.36951 238.1
[M+HCOO]- 627.37045 243.0
[M+CH3COO]- 641.38610 244.4
[M+Na-2H]- 603.34692 236.4
[M]+ 582.37170 243.8
[M]- 582.37280 243.8
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

patents stripe