CID 44890976

886364-75-6

Structural Information

Molecular Formula
C17H25NO5
SMILES
CC(C)(C)OC(=O)N(C)CC(CC1=CC=C(C=C1)OC)C(=O)O
InChI
InChI=1S/C17H25NO5/c1-17(2,3)23-16(21)18(4)11-13(15(19)20)10-12-6-8-14(22-5)9-7-12/h6-9,13H,10-11H2,1-5H3,(H,19,20)
InChIKey
XSLDMTFETIXWAX-UHFFFAOYSA-N
Compound name
2-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

323.17328 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.18056 176.5
[M+Na]+ 346.16250 180.3
[M-H]- 322.16600 179.6
[M+NH4]+ 341.20710 190.3
[M+K]+ 362.13644 180.9
[M+H-H2O]+ 306.17054 169.6
[M+HCOO]- 368.17148 195.5
[M+CH3COO]- 382.18713 211.9
[M+Na-2H]- 344.14795 176.5
[M]+ 323.17273 181.6
[M]- 323.17383 181.6
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