CID 6444552

Toxiferine iv

Structural Information

Molecular Formula
C40H48N4O4
SMILES
C[N+]12C3C4(C5(N(C6=CC=CC=C46)C7C(C5C(C3)/C(=C/CO)/C1)N8C9(C7C1/C(=C/CO)/C[N+]3(C(C9(C4=CC=CC=C84)CC3)C1)C)O)O)CC2
InChI
InChI=1S/C40H48N4O4/c1-43-15-13-37-27-7-3-5-9-29(27)41-36-34-26-20-32-38(14-16-44(32,2)22-24(26)12-18-46)28-8-4-6-10-30(28)42(40(34,38)48)35(36)33(39(37,41)47)25(19-31(37)43)23(21-43)11-17-45/h3-12,25-26,31-36,45-48H,13-22H2,1-2H3/q+2/b23-11+,24-12+
InChIKey
RKYPLHDPBFEFNA-ASIDMNOUSA-N
Compound name
(28Z,38Z)-28,38-bis(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.36755 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.37483 203.2
[M+Na]+ 671.35677 205.4
[M-H]- 647.36027 202.8
[M+NH4]+ 666.40137 223.1
[M+K]+ 687.33071 185.6
[M+H-H2O]+ 631.36481 191.5
[M+HCOO]- 693.36575 191.9
[M+CH3COO]- 707.38140 203.5
[M+Na-2H]- 669.34222 196.7
[M]+ 648.36700 199.4
[M]- 648.36810 199.4
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.