CID 9913881

Rebimastat

Structural Information

Molecular Formula
C23H41N5O5S
SMILES
CC(C)C[C@@H](C(=O)N[C@H](C(=O)NC)C(C)(C)C)NC(=O)[C@H](CCN1C(=O)C(N(C1=O)C)(C)C)S
InChI
InChI=1S/C23H41N5O5S/c1-13(2)12-14(17(29)26-16(19(31)24-8)22(3,4)5)25-18(30)15(34)10-11-28-20(32)23(6,7)27(9)21(28)33/h13-16,34H,10-12H2,1-9H3,(H,24,31)(H,25,30)(H,26,29)/t14-,15-,16+/m0/s1
InChIKey
GTXSRFUZSLTDFX-HRCADAONSA-N
Compound name
(2S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methyl-2-[[(2S)-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoyl]amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

7483
Patents

499.28284 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.29012 217.0
[M+Na]+ 522.27206 215.7
[M+NH4]+ 517.31666 240.3
[M+K]+ 538.24600 215.9
[M-H]- 498.27556 211.7
[M+Na-2H]- 520.25751 213.6
[M]+ 499.28229 214.8
[M]- 499.28339 214.8
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

patents stripe