CID 37322

Nsc 129156

Structural Information

Molecular Formula
C28H32N2O3S
SMILES
CC(C)C(C(=O)OC)NC(=O)C(CSC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)N
InChI
InChI=1S/C28H32N2O3S/c1-20(2)25(27(32)33-3)30-26(31)24(29)19-34-28(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20,24-25H,19,29H2,1-3H3,(H,30,31)
InChIKey
HYLBJCWJBAFCRX-UHFFFAOYSA-N
Compound name
methyl 2-[(2-amino-3-tritylsulfanylpropanoyl)amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.21338 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.22066 213.9
[M+Na]+ 499.20260 222.8
[M+NH4]+ 494.24720 219.3
[M+K]+ 515.17654 215.6
[M-H]- 475.20610 219.1
[M+Na-2H]- 497.18805 222.0
[M]+ 476.21283 216.9
[M]- 476.21393 216.9
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.