CID 508841

2-acetamido-5-chloro-n-[2-oxo-2-[[(3r)-1-(p-tolylmethyl)pyrrolidin-3-yl]amino]ethyl]benzamide

Structural Information

Molecular Formula
C23H27ClN4O3
SMILES
CC1=CC=C(C=C1)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=C(C=CC(=C3)Cl)NC(=O)C
InChI
InChI=1S/C23H27ClN4O3/c1-15-3-5-17(6-4-15)13-28-10-9-19(14-28)27-22(30)12-25-23(31)20-11-18(24)7-8-21(20)26-16(2)29/h3-8,11,19H,9-10,12-14H2,1-2H3,(H,25,31)(H,26,29)(H,27,30)/t19-/m1/s1
InChIKey
KZCHUQNXENIAKX-LJQANCHMSA-N
Compound name
2-acetamido-5-chloro-N-[2-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.17715 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.18443 208.0
[M+Na]+ 465.16637 211.2
[M-H]- 441.16987 215.9
[M+NH4]+ 460.21097 217.2
[M+K]+ 481.14031 205.6
[M+H-H2O]+ 425.17441 198.5
[M+HCOO]- 487.17535 224.0
[M+CH3COO]- 501.19100 236.2
[M+Na-2H]- 463.15182 204.4
[M]+ 442.17660 208.2
[M]- 442.17770 208.2
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.