CID 215629

Nsc 127737

Structural Information

Molecular Formula
C29H34N2O3S
SMILES
CC(C)C[C@@H](C(=O)OC)NC(=O)[C@H](CSC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)N
InChI
InChI=1S/C29H34N2O3S/c1-21(2)19-26(28(33)34-3)31-27(32)25(30)20-35-29(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,21,25-26H,19-20,30H2,1-3H3,(H,31,32)/t25-,26-/m0/s1
InChIKey
MUCMEXXRUYKPLT-UIOOFZCWSA-N
Compound name
methyl (2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

490.229 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.23628 218.1
[M+Na]+ 513.21822 226.8
[M+NH4]+ 508.26282 223.3
[M+K]+ 529.19216 219.3
[M-H]- 489.22172 223.2
[M+Na-2H]- 511.20367 225.9
[M]+ 490.22845 221.1
[M]- 490.22955 221.1
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.