CID 119031

Marimastat

Structural Information

Molecular Formula
C15H29N3O5
SMILES
CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChI
InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
InChIKey
OCSMOTCMPXTDND-OUAUKWLOSA-N
Compound name
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

364
References

42916
Patents

331.21072 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.21800 181.6
[M+Na]+ 354.19994 181.4
[M-H]- 330.20344 178.2
[M+NH4]+ 349.24454 194.6
[M+K]+ 370.17388 182.9
[M+H-H2O]+ 314.20798 175.4
[M+HCOO]- 376.20892 184.2
[M+CH3COO]- 390.22457 216.6
[M+Na-2H]- 352.18539 176.5
[M]+ 331.21017 179.7
[M]- 331.21127 179.7
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