CID 29974573

N-boc-4-[bis(2-hydroxyethyl)amino]-l-phenylalanine methyl ester

Structural Information

Molecular Formula
C19H30N2O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)N(CCO)CCO)C(=O)OC
InChI
InChI=1S/C19H30N2O6/c1-19(2,3)27-18(25)20-16(17(24)26-4)13-14-5-7-15(8-6-14)21(9-11-22)10-12-23/h5-8,16,22-23H,9-13H2,1-4H3,(H,20,25)/t16-/m0/s1
InChIKey
JBFUXXJVFIHVIF-INIZCTEOSA-N
Compound name
methyl (2S)-3-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

382.2104 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.21768 192.6
[M+Na]+ 405.19962 193.9
[M-H]- 381.20312 193.7
[M+NH4]+ 400.24422 202.7
[M+K]+ 421.17356 194.2
[M+H-H2O]+ 365.20766 184.7
[M+HCOO]- 427.20860 210.5
[M+CH3COO]- 441.22425 222.3
[M+Na-2H]- 403.18507 191.7
[M]+ 382.20985 196.9
[M]- 382.21095 196.9
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

patents stripe