CID 5362422

Batimastat

Structural Information

Molecular Formula
C23H31N3O4S2
SMILES
CC(C)C[C@H]([C@H](CSC1=CC=CS1)C(=O)NO)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC
InChI
InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1
InChIKey
XFILPEOLDIKJHX-QYZOEREBSA-N
Compound name
(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

362
References

29193
Patents

477.1756 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.18288 207.8
[M+Na]+ 500.16482 209.4
[M+NH4]+ 495.20942 210.9
[M+K]+ 516.13876 205.8
[M-H]- 476.16832 208.4
[M+Na-2H]- 498.15027 209.5
[M]+ 477.17505 208.2
[M]- 477.17615 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

literature stripe

Patent stripe

patents stripe