CID 101708593

Bb-1433

Structural Information

Molecular Formula
C17H31N3O5
SMILES
CC(C)[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC
InChI
InChI=1S/C17H31N3O5/c1-10(2)13(14(21)17(24)20-25)16(23)19-12(15(22)18-3)9-11-7-5-4-6-8-11/h10-14,21,25H,4-9H2,1-3H3,(H,18,22)(H,19,23)(H,20,24)/t12-,13+,14-/m0/s1
InChIKey
OOYLWSYMDSXZMO-MJBXVCDLSA-N
Compound name
(2R,3S)-N-[(2S)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-N',3-dihydroxy-2-propan-2-ylbutanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.22638 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.23366 187.7
[M+Na]+ 380.21560 184.1
[M-H]- 356.21910 186.0
[M+NH4]+ 375.26020 196.8
[M+K]+ 396.18954 184.9
[M+H-H2O]+ 340.22364 180.2
[M+HCOO]- 402.22458 200.0
[M+CH3COO]- 416.24023 220.0
[M+Na-2H]- 378.20105 180.8
[M]+ 357.22583 180.6
[M]- 357.22693 180.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.