CID 44145551

C-toxiferin i

Structural Information

Molecular Formula
C40H46N4O2
SMILES
C[N@@+]12CC[C@@]34[C@@H]1C[C@H](C(=CCO)C2)C5=CN6[C@H]7C(=CN([C@@H]53)C8=CC=CC=C48)[C@H]9C[C@H]1[C@@]7(CC[N@+]1(C(=CCO)C9)C)C1=CC=CC=C16
InChI
InChI=1S/C40H46N4O2/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-29-26-19-27(12-18-46)44(2)16-14-40(36(44)20-26)32-8-4-6-10-34(32)42(37(29)40)23-30(38(39)41)28(21-35(39)43)25(24-43)11-17-45/h3-12,22-23,26,28,35-38,45-46H,13-21,24H2,1-2H3/q+2/t26-,28-,35+,36+,37+,38+,39-,40-,43+,44+/m1/s1
InChIKey
AJWRDXMETODART-SLBJITQKSA-N
Compound name
2-[(1S,11R,13S,14S,17S,27S,30R,33S,35S,36S)-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-29-ylidene]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.36206 Da
Monoisotopic Mass

2.3
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.