CID 3008163

(2r)-2-[4-(benzyloxycarbonylamino)butanoylamino]-3-benzylsulfanyl-propanoic acid

Structural Information

Molecular Formula
C22H26N2O5S
SMILES
C1=CC=C(C=C1)COC(=O)NCCCC(=O)N[C@@H](CSCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C22H26N2O5S/c25-20(12-7-13-23-22(28)29-14-17-8-3-1-4-9-17)24-19(21(26)27)16-30-15-18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16H2,(H,23,28)(H,24,25)(H,26,27)/t19-/m0/s1
InChIKey
JCMNETVSMKTUFC-IBGZPJMESA-N
Compound name
(2R)-3-benzylsulfanyl-2-[4-(phenylmethoxycarbonylamino)butanoylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.15625 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.16353 202.8
[M+Na]+ 453.14547 202.5
[M-H]- 429.14897 206.0
[M+NH4]+ 448.19007 210.2
[M+K]+ 469.11941 198.5
[M+H-H2O]+ 413.15351 193.0
[M+HCOO]- 475.15445 217.2
[M+CH3COO]- 489.17010 226.5
[M+Na-2H]- 451.13092 201.1
[M]+ 430.15570 205.6
[M]- 430.15680 205.6
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

No patent data available for this compound.