CID 71591323

Pentyl (2s)-2-[2,2-dichloro-3-[(1s)-1-methyl-2-oxo-2-pentoxy-ethyl]-1,3-diaza-2$l^{4}-palladacyclopent-1-yl]propanoate

Structural Information

Molecular Formula
C18H36N2O4
SMILES
CCCCCOC(=O)[C@H](C)NCCN[C@@H](C)C(=O)OCCCCC
InChI
InChI=1S/C18H36N2O4/c1-5-7-9-13-23-17(21)15(3)19-11-12-20-16(4)18(22)24-14-10-8-6-2/h15-16,19-20H,5-14H2,1-4H3/t15-,16-/m0/s1
InChIKey
GRMZQDYFZHDGJB-HOTGVXAUSA-N
Compound name
pentyl (2S)-2-[2-[[(2S)-1-oxo-1-pentoxypropan-2-yl]amino]ethylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.26752 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.27480 192.1
[M+Na]+ 367.25674 192.2
[M-H]- 343.26024 190.3
[M+NH4]+ 362.30134 204.6
[M+K]+ 383.23068 191.7
[M+H-H2O]+ 327.26478 184.2
[M+HCOO]- 389.26572 211.4
[M+CH3COO]- 403.28137 221.3
[M+Na-2H]- 365.24219 188.4
[M]+ 344.26697 197.8
[M]- 344.26807 197.8
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.