CID 461461

2-[4-[1-[(3-chloro-1,4-dioxo-4a,8a-dihydronaphthalen-2-yl)amino]pyrrolidin-2-yl]piperazin-1-yl]acetic acid

Structural Information

Molecular Formula
C20H25ClN4O4
SMILES
C1CC(N(C1)NC2=C(C(=O)C3C=CC=CC3C2=O)Cl)N4CCN(CC4)CC(=O)O
InChI
InChI=1S/C20H25ClN4O4/c21-17-18(20(29)14-5-2-1-4-13(14)19(17)28)22-25-7-3-6-15(25)24-10-8-23(9-11-24)12-16(26)27/h1-2,4-5,13-15,22H,3,6-12H2,(H,26,27)
InChIKey
ITYZYWOMNJYXQP-UHFFFAOYSA-N
Compound name
2-[4-[1-[(3-chloro-1,4-dioxo-4a,8a-dihydronaphthalen-2-yl)amino]pyrrolidin-2-yl]piperazin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.15643 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.16371 199.5
[M+Na]+ 443.14565 203.4
[M-H]- 419.14915 203.3
[M+NH4]+ 438.19025 207.4
[M+K]+ 459.11959 197.2
[M+H-H2O]+ 403.15369 189.4
[M+HCOO]- 465.15463 204.5
[M+CH3COO]- 479.17028 225.2
[M+Na-2H]- 441.13110 194.7
[M]+ 420.15588 194.2
[M]- 420.15698 194.2
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.