CID 15233655

Astin b

Structural Information

Molecular Formula
C25H33Cl2N5O7
SMILES
CCC1C(=O)N2CC(C(C2C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)N1)C3=CC=CC=C3)CO)C(C)O)Cl)Cl
InChI
InChI=1S/C25H33Cl2N5O7/c1-3-15-25(39)32-10-14(26)19(27)21(32)24(38)31-20(12(2)34)23(37)30-17(11-33)22(36)29-16(9-18(35)28-15)13-7-5-4-6-8-13/h4-8,12,14-17,19-21,33-34H,3,9-11H2,1-2H3,(H,28,35)(H,29,36)(H,30,37)(H,31,38)
InChIKey
DQILVZOWLYBPKT-UHFFFAOYSA-N
Compound name
17,18-dichloro-3-ethyl-13-(1-hydroxyethyl)-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

585.1757 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.18298 225.0
[M+Na]+ 608.16492 231.4
[M+NH4]+ 603.20952 223.2
[M+K]+ 624.13886 231.6
[M-H]- 584.16842 221.6
[M+Na-2H]- 606.15037 220.8
[M]+ 585.17515 224.1
[M]- 585.17625 224.1
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

No patent data available for this compound.