CID 9831048

Dmp-728 free base

Structural Information

Molecular Formula
C25H36N8O7
SMILES
CC[C@@H]1C(=O)N([C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC2=CC(=CC=C2)C(=O)N1)CC(=O)O)CCCN=C(N)N)C
InChI
InChI=1S/C25H36N8O7/c1-3-16-24(40)33(2)18(8-5-9-28-25(26)27)23(39)30-13-19(34)31-17(11-20(35)36)22(38)29-12-14-6-4-7-15(10-14)21(37)32-16/h4,6-7,10,16-18H,3,5,8-9,11-13H2,1-2H3,(H,29,38)(H,30,39)(H,31,34)(H,32,37)(H,35,36)(H4,26,27,28)/t16-,17+,18+/m1/s1
InChIKey
JWRYVLUXFOYZCH-SQNIBIBYSA-N
Compound name
2-[(5S,11S,14R)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

26
References

88
Patents

560.2707 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.27798 243.9
[M+Na]+ 583.25992 245.2
[M-H]- 559.26342 230.5
[M+NH4]+ 578.30452 240.2
[M+K]+ 599.23386 228.7
[M+H-H2O]+ 543.26796 230.7
[M+HCOO]- 605.26890 241.8
[M+CH3COO]- 619.28455 250.5
[M+Na-2H]- 581.24537 250.5
[M]+ 560.27015 250.5
[M]- 560.27125 250.5
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

patents stripe