CID 119600

Rb-101

Structural Information

Molecular Formula
C31H38N2O3S3
SMILES
CSCC[C@@H](CSSCC(CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)N
InChI
InChI=1S/C31H38N2O3S3/c1-37-18-17-28(32)23-39-38-22-27(19-24-11-5-2-6-12-24)30(34)33-29(20-25-13-7-3-8-14-25)31(35)36-21-26-15-9-4-10-16-26/h2-16,27-29H,17-23,32H2,1H3,(H,33,34)/t27?,28-,29-/m0/s1
InChIKey
QXXMSEVVNUSHKJ-KEKPXRHTSA-N
Compound name
benzyl (2S)-2-[[2-[[[(2S)-2-amino-4-methylsulfanylbutyl]disulfanyl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

58
References

27
Patents

582.20447 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.21175 220.2
[M+Na]+ 605.19369 227.1
[M+NH4]+ 600.23829 225.6
[M+K]+ 621.16763 215.8
[M-H]- 581.19719 225.5
[M+Na-2H]- 603.17914 227.5
[M]+ 582.20392 223.8
[M]- 582.20502 223.8
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

patents stripe