CID 5281411

Toxiferine

Structural Information

Molecular Formula
C40H46N4O2
SMILES
C[N@@+]12[C@@H]3[C@]4(C5=CC=CC=C5N/6[C@H]4/C(=C\N7[C@H]8/C(=C6)/[C@@H]9/C(=C\CO)/C[N@+]4([C@H]([C@]8(C5=CC=CC=C75)CC4)C9)C)/[C@@H](C3)/C(=C\CO)/C1)CC2
InChI
InChI=1S/C40H46N4O2/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-30-28-20-36-40(14-16-44(36,2)24-26(28)12-18-46)32-8-4-6-10-34(32)42(38(30)40)21-29(37(39)41)27(19-35(39)43)25(23-43)11-17-45/h3-12,21-22,27-28,35-38,45-46H,13-20,23-24H2,1-2H3/q+2/b25-11-,26-12-,29-21-,30-22-/t27-,28-,35-,36-,37-,38-,39+,40+,43-,44-/m0/s1
InChIKey
IIYHWTVUYIYKKG-QQRSFBQTSA-N
Compound name
(2E)-2-[(1S,9Z,11S,13S,14S,17S,25Z,27S,30S,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-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-octaen-28-ylidene]ethanol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

275
References

3
Patents

614.36206 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.36934 249.5
[M+Na]+ 637.35128 250.1
[M-H]- 613.35478 248.4
[M+NH4]+ 632.39588 255.5
[M+K]+ 653.32522 240.3
[M+H-H2O]+ 597.35932 239.6
[M+HCOO]- 659.36026 242.6
[M+CH3COO]- 673.37591 244.6
[M+Na-2H]- 635.33673 237.9
[M]+ 614.36151 244.6
[M]- 614.36261 244.6
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

patents stripe