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
3
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 216.2
[M+Na]+ 522.27206 216.1
[M-H]- 498.27556 215.8
[M+NH4]+ 517.31666 240.9
[M+K]+ 538.24600 216.2
[M+H-H2O]+ 482.28010 211.1
[M+HCOO]- 544.28104 228.5
[M+CH3COO]- 558.29669 252.2
[M+Na-2H]- 520.25751 208.3
[M]+ 499.28229 220.6
[M]- 499.28339 220.6
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