CID 15955964

Leucine, n-[[4,6-bis(1,1-dimethylethyl)-2-benzoxazolyl]carbonyl]-

Structural Information

Molecular Formula
C22H32N2O4
SMILES
CC(C)CC(C(=O)O)NC(=O)C1=NC2=C(C=C(C=C2O1)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C22H32N2O4/c1-12(2)9-15(20(26)27)23-18(25)19-24-17-14(22(6,7)8)10-13(21(3,4)5)11-16(17)28-19/h10-12,15H,9H2,1-8H3,(H,23,25)(H,26,27)
InChIKey
QGWVZSAQPDWCOV-UHFFFAOYSA-N
Compound name
2-[(4,6-ditert-butyl-1,3-benzoxazole-2-carbonyl)amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.2362 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.24348 197.1
[M+Na]+ 411.22542 202.5
[M-H]- 387.22892 200.0
[M+NH4]+ 406.27002 208.4
[M+K]+ 427.19936 201.6
[M+H-H2O]+ 371.23346 191.2
[M+HCOO]- 433.23440 210.6
[M+CH3COO]- 447.25005 225.3
[M+Na-2H]- 409.21087 196.9
[M]+ 388.23565 202.9
[M]- 388.23675 202.9
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.