CID 3011817

Tyrosine, n-acetyl-o-[5-(5-methyl-2-thienyl)-5-oxopentyl]-, methyl ester

Structural Information

Molecular Formula
C22H27NO5S
SMILES
CC1=CC=C(S1)C(=O)CCCCOC2=CC=C(C=C2)CC(C(=O)OC)NC(=O)C
InChI
InChI=1S/C22H27NO5S/c1-15-7-12-21(29-15)20(25)6-4-5-13-28-18-10-8-17(9-11-18)14-19(22(26)27-3)23-16(2)24/h7-12,19H,4-6,13-14H2,1-3H3,(H,23,24)
InChIKey
HZOUDNUWKUKPIU-UHFFFAOYSA-N
Compound name
methyl 2-acetamido-3-[4-[5-(5-methylthiophen-2-yl)-5-oxopentoxy]phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.16098 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.16826 203.7
[M+Na]+ 440.15020 206.6
[M-H]- 416.15370 209.5
[M+NH4]+ 435.19480 215.4
[M+K]+ 456.12414 203.7
[M+H-H2O]+ 400.15824 195.4
[M+HCOO]- 462.15918 219.4
[M+CH3COO]- 476.17483 226.4
[M+Na-2H]- 438.13565 197.8
[M]+ 417.16043 211.1
[M]- 417.16153 211.1
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.