CID 114782

Islanditoxin

Structural Information

Molecular Formula
C24H31Cl2N5O7
SMILES
CCC1C(=O)NC(C(=O)NC(C(=O)N2CC(C(C2C(=O)NC(CC(=O)N1)C3=CC=CC=C3)Cl)Cl)CO)CO
InChI
InChI=1S/C24H31Cl2N5O7/c1-2-14-21(35)29-16(10-32)22(36)30-17(11-33)24(38)31-9-13(25)19(26)20(31)23(37)28-15(8-18(34)27-14)12-6-4-3-5-7-12/h3-7,13-17,19-20,32-33H,2,8-11H2,1H3,(H,27,34)(H,28,37)(H,29,35)(H,30,36)
InChIKey
AIUAVRQIJPKJTG-UHFFFAOYSA-N
Compound name
17,18-dichloro-9-ethyl-3,6-bis(hydroxymethyl)-13-phenyl-1,4,7,10,14-pentazabicyclo[14.3.0]nonadecane-2,5,8,11,15-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

571.16003 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.16731 222.7
[M+Na]+ 594.14925 229.6
[M+NH4]+ 589.19385 221.2
[M+K]+ 610.12319 229.1
[M-H]- 570.15275 219.4
[M+Na-2H]- 592.13470 218.8
[M]+ 571.15948 221.9
[M]- 571.16058 221.9
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

patents stripe