CID 7269422

405-39-0

Structural Information

Molecular Formula
C22H26N2O6
SMILES
C1=CC=C(C=C1)COC(=O)NCCCC[C@@H](C(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C22H26N2O6/c25-20(26)19(24-22(28)30-16-18-11-5-2-6-12-18)13-7-8-14-23-21(27)29-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16H2,(H,23,27)(H,24,28)(H,25,26)/t19-/m0/s1
InChIKey
BLZXFNUZFTZCFD-IBGZPJMESA-N
Compound name
(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

373
Patents

414.17908 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.186356 198.9
[M+Na]+ 437.168298 198.7
[M-H]- 413.171804 202.4
[M+NH4]+ 432.212903 206.4
[M+K]+ 453.142238 196.8
[M+H-H2O]+ 397.176340 188.7
[M+HCOO]- 459.177281 218.8
[M+CH3COO]- 473.192931 224.7
[M+Na-2H]- 435.153746 198.8
[M]+ 414.17853142 200.9
[M]- 414.17962858 200.9
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