CID 9904965

Ro 31-9790

Structural Information

Molecular Formula
C15H29N3O4
SMILES
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChI
InChI=1S/C15H29N3O4/c1-9(2)7-10(8-11(19)18-22)13(20)17-12(14(21)16-6)15(3,4)5/h9-10,12,22H,7-8H2,1-6H3,(H,16,21)(H,17,20)(H,18,19)/t10-,12-/m1/s1
InChIKey
QRXOZHSEEGNRFC-ZYHUDNBSSA-N
Compound name
(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

32
References

15
Patents

315.21582 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.22310 179.7
[M+Na]+ 338.20504 180.1
[M-H]- 314.20854 177.6
[M+NH4]+ 333.24964 192.3
[M+K]+ 354.17898 181.1
[M+H-H2O]+ 298.21308 173.3
[M+HCOO]- 360.21402 196.2
[M+CH3COO]- 374.22967 215.5
[M+Na-2H]- 336.19049 176.0
[M]+ 315.21527 178.8
[M]- 315.21637 178.8
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