PubChemLite - Bb87 collagenase inhibitor (C23H30N4O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Bb87 collagenase inhibitor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe