CID 98427

(dl)-alanine, (s-trityl)-l-cysteinyl-

Structural Information

Molecular Formula
C25H26N2O3S
SMILES
CC(C(=O)O)NC(=O)C(CSC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)N
InChI
InChI=1S/C25H26N2O3S/c1-18(24(29)30)27-23(28)22(26)17-31-25(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,18,22H,17,26H2,1H3,(H,27,28)(H,29,30)
InChIKey
FZQYVSVNAAICAM-UHFFFAOYSA-N
Compound name
2-[(2-amino-3-tritylsulfanylpropanoyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

434.1664 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.17368 203.3
[M+Na]+ 457.15562 203.4
[M-H]- 433.15912 209.2
[M+NH4]+ 452.20022 209.9
[M+K]+ 473.12956 198.1
[M+H-H2O]+ 417.16366 193.7
[M+HCOO]- 479.16460 215.4
[M+CH3COO]- 493.18025 229.1
[M+Na-2H]- 455.14107 202.8
[M]+ 434.16585 201.3
[M]- 434.16695 201.3
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