CID 3008175

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

Structural Information

Molecular Formula
C22H26N2O5S
SMILES
CCSC[C@@H](C(=O)O)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C22H26N2O5S/c1-2-30-15-19(21(26)27)23-20(25)18(13-16-9-5-3-6-10-16)24-22(28)29-14-17-11-7-4-8-12-17/h3-12,18-19H,2,13-15H2,1H3,(H,23,25)(H,24,28)(H,26,27)/t18-,19+/m1/s1
InChIKey
PGVDOYUOKCZZMS-MOPGFXCFSA-N
Compound name
(2R)-3-ethylsulfanyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.15625 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.16353 203.3
[M+Na]+ 453.14547 202.7
[M-H]- 429.14897 206.5
[M+NH4]+ 448.19007 210.6
[M+K]+ 469.11941 199.4
[M+H-H2O]+ 413.15351 193.7
[M+HCOO]- 475.15445 216.6
[M+CH3COO]- 489.17010 227.4
[M+Na-2H]- 451.13092 200.5
[M]+ 430.15570 205.5
[M]- 430.15680 205.5
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.