CID 476393

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

Structural Information

Molecular Formula
C22H24N2O8S2
SMILES
COC(=O)[C@H](CO)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@H](CO)C(=O)OC
InChI
InChI=1S/C22H24N2O8S2/c1-31-21(29)15(11-25)23-19(27)13-7-3-5-9-17(13)33-34-18-10-6-4-8-14(18)20(28)24-16(12-26)22(30)32-2/h3-10,15-16,25-26H,11-12H2,1-2H3,(H,23,27)(H,24,28)/t15-,16-/m0/s1
InChIKey
FNAVZANTICJYLJ-HOTGVXAUSA-N
Compound name
methyl (2S)-3-hydroxy-2-[[2-[[2-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

508.0974 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.10468 213.5
[M+Na]+ 531.08662 212.0
[M-H]- 507.09012 214.7
[M+NH4]+ 526.13122 216.8
[M+K]+ 547.06056 208.9
[M+H-H2O]+ 491.09466 204.2
[M+HCOO]- 553.09560 219.1
[M+CH3COO]- 567.11125 237.9
[M+Na-2H]- 529.07207 209.7
[M]+ 508.09685 218.1
[M]- 508.09795 218.1
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.