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 216.7
[M+Na]+ 499.20260 215.6
[M-H]- 475.20610 223.5
[M+NH4]+ 494.24720 222.3
[M+K]+ 515.17654 211.3
[M+H-H2O]+ 459.21064 206.5
[M+HCOO]- 521.21158 228.2
[M+CH3COO]- 535.22723 240.1
[M+Na-2H]- 497.18805 214.2
[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

patents stripe