CID 197672

Bb87 collagenase inhibitor

Structural Information

Molecular Formula
C23H30N4O4
SMILES
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC2=CN=CC=C2
InChI
InChI=1S/C23H30N4O4/c1-16(2)11-19(13-21(28)27-31)22(29)26-20(12-17-7-4-3-5-8-17)23(30)25-15-18-9-6-10-24-14-18/h3-10,14,16,19-20,31H,11-13,15H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)/t19-,20+/m1/s1
InChIKey
NLZAWJFCYBNYPE-UXHICEINSA-N
Compound name
(2R)-N'-hydroxy-2-(2-methylpropyl)-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.2267 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.23398 204.4
[M+Na]+ 449.21592 202.7
[M-H]- 425.21942 206.7
[M+NH4]+ 444.26052 209.8
[M+K]+ 465.18986 200.5
[M+H-H2O]+ 409.22396 193.9
[M+HCOO]- 471.22490 221.5
[M+CH3COO]- 485.24055 233.8
[M+Na-2H]- 447.20137 202.3
[M]+ 426.22615 202.8
[M]- 426.22725 202.8
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

No patent data available for this compound.