CID 455971

L-leu(o-ibu) urea deriv.

Structural Information

Molecular Formula
C21H40N2O5
SMILES
CC(C)C[C@@H](C(=O)OCC(C)C)NC(=O)N[C@@H](CC(C)C)C(=O)OCC(C)C
InChI
InChI=1S/C21H40N2O5/c1-13(2)9-17(19(24)27-11-15(5)6)22-21(26)23-18(10-14(3)4)20(25)28-12-16(7)8/h13-18H,9-12H2,1-8H3,(H2,22,23,26)/t17-,18-/m0/s1
InChIKey
AGLNMFPFCICMLK-ROUUACIJSA-N
Compound name
2-methylpropyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-(2-methylpropoxy)-1-oxopentan-2-yl]carbamoylamino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.29373 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.30101 211.6
[M+Na]+ 423.28295 225.0
[M-H]- 399.28645 217.5
[M+NH4]+ 418.32755 224.1
[M+K]+ 439.25689 221.4
[M+H-H2O]+ 383.29099 199.3
[M+HCOO]- 445.29193 203.9
[M+CH3COO]- 459.30758 234.5
[M+Na-2H]- 421.26840 195.8
[M]+ 400.29318 208.8
[M]- 400.29428 208.8
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.