CID 508835

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

Structural Information

Molecular Formula
C23H27BrN4O3
SMILES
CC1=CC=C(C=C1)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=C(C=CC(=C3)Br)NC(=O)C
InChI
InChI=1S/C23H27BrN4O3/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
OQGHTMDCBRUFHM-LJQANCHMSA-N
Compound name
2-acetamido-5-bromo-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

486.12665 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.13393 209.2
[M+Na]+ 509.11587 213.7
[M-H]- 485.11937 218.9
[M+NH4]+ 504.16047 219.4
[M+K]+ 525.08981 201.4
[M+H-H2O]+ 469.12391 204.3
[M+HCOO]- 531.12485 226.9
[M+CH3COO]- 545.14050 239.1
[M+Na-2H]- 507.10132 207.0
[M]+ 486.12610 225.1
[M]- 486.12720 225.1
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.