CID 5281386

C-curarine i

Structural Information

Molecular Formula
C40H44N4O
SMILES
C/C=C/1\[C@H]2C3=CN4[C@@]56O[C@]37N(C8=CC=CC=C8[C@]79[C@H](C2)[N@+](C1)(CC9)C)C=C5[C@@H]1/C(=C\C)/C[N@+]2([C@H]([C@]6(C3=CC=CC=C43)CC2)C1)C
InChI
InChI=1S/C40H44N4O/c1-5-25-23-43(3)17-15-37-29-11-7-10-14-34(29)42-22-32-28-20-36-38(16-18-44(36,4)24-26(28)6-2)30-12-8-9-13-33(30)41-21-31(27(25)19-35(37)43)39(37,42)45-40(32,38)41/h5-14,21-22,27-28,35-36H,15-20,23-24H2,1-4H3/q+2/b25-5-,26-6-/t27-,28-,35-,36-,37+,38+,39+,40+,43-,44-/m0/s1
InChIKey
DWELRYDMYVJVSL-TUHIATKQSA-N
Compound name
(1R,9R,11R,13S,15S,16S,19R,29S,30E,32S,35S,38E)-30,38-di(ethylidene)-16,32-dimethyl-10-oxa-8,26-diaza-16,32-diazoniadodecacyclo[27.5.2.213,16.18,12.01,9.02,7.09,28.011,19.011,26.015,19.020,25.032,35]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

596.3515 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.35878 191.1
[M+Na]+ 619.34072 193.7
[M-H]- 595.34422 192.3
[M+NH4]+ 614.38532 210.0
[M+K]+ 635.31466 173.4
[M+H-H2O]+ 579.34876 168.1
[M+HCOO]- 641.34970 181.2
[M+CH3COO]- 655.36535 192.2
[M+Na-2H]- 617.32617 186.5
[M]+ 596.35095 185.9
[M]- 596.35205 185.9
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.