CID 107534

4272-71-3

Structural Information

Molecular Formula
C20H23N3O6
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CCCCN)C(=O)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C20H23N3O6/c21-13-5-4-8-18(22-20(25)28-14-15-6-2-1-3-7-15)19(24)29-17-11-9-16(10-12-17)23(26)27/h1-3,6-7,9-12,18H,4-5,8,13-14,21H2,(H,22,25)/t18-/m0/s1
InChIKey
VMKGUOYDQYWEJP-SFHVURJKSA-N
Compound name
(4-nitrophenyl) (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

59
Patents

401.1587 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.165976 193.4
[M+Na]+ 424.147918 193.7
[M-H]- 400.151424 198.2
[M+NH4]+ 419.192523 201.2
[M+K]+ 440.121858 187.7
[M+H-H2O]+ 384.155960 187.7
[M+HCOO]- 446.156901 216.1
[M+CH3COO]- 460.172551 218.5
[M+Na-2H]- 422.133366 195.7
[M]+ 401.15815142 193.0
[M]- 401.15924858 193.0
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