CID 476392

[s-(r*r*)]-(n,n'-[dithiobis(2,1-phenylenecarbonyl)bis-l-threonine-bis-dimethyl ester)

Structural Information

Molecular Formula
C24H28N2O8S2
SMILES
C[C@@H]([C@@H](C(=O)OC)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@H]([C@H](C)O)C(=O)OC)O
InChI
InChI=1S/C24H28N2O8S2/c1-13(27)19(23(31)33-3)25-21(29)15-9-5-7-11-17(15)35-36-18-12-8-6-10-16(18)22(30)26-20(14(2)28)24(32)34-4/h5-14,19-20,27-28H,1-4H3,(H,25,29)(H,26,30)/t13-,14-,19-,20-/m0/s1
InChIKey
UQBLZWCMWKBLIE-FEBSWUBLSA-N
Compound name
methyl (2S,3S)-3-hydroxy-2-[[2-[[2-[[(2S,3S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

536.1287 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.13598 220.7
[M+Na]+ 559.11792 217.6
[M-H]- 535.12142 221.5
[M+NH4]+ 554.16252 222.6
[M+K]+ 575.09186 215.8
[M+H-H2O]+ 519.12596 211.7
[M+HCOO]- 581.12690 223.7
[M+CH3COO]- 595.14255 245.4
[M+Na-2H]- 557.10337 214.5
[M]+ 536.12815 225.1
[M]- 536.12925 225.1
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.