CID 3008176

L-cysteine, n-[(phenylmethoxy)carbonyl]-d-phenylalanyl-s-methyl-

Structural Information

Molecular Formula
C21H24N2O5S
SMILES
CSC[C@@H](C(=O)O)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C21H24N2O5S/c1-29-14-18(20(25)26)22-19(24)17(12-15-8-4-2-5-9-15)23-21(27)28-13-16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3,(H,22,24)(H,23,27)(H,25,26)/t17-,18+/m1/s1
InChIKey
XQJYOGUCUITFHJ-MSOLQXFVSA-N
Compound name
(2R)-3-methylsulfanyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.1406 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.14788 199.0
[M+Na]+ 439.12982 198.9
[M-H]- 415.13332 202.4
[M+NH4]+ 434.17442 206.9
[M+K]+ 455.10376 195.8
[M+H-H2O]+ 399.13786 189.6
[M+HCOO]- 461.13880 212.7
[M+CH3COO]- 475.15445 224.6
[M+Na-2H]- 437.11527 196.7
[M]+ 416.14005 201.0
[M]- 416.14115 201.0
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

No patent data available for this compound.