CID 98764

Einecs 233-852-9

Structural Information

Molecular Formula
C16H28N2O8S2
SMILES
CC(C)(C)OC(=O)N[C@@H](CSSCC(C(=O)O)NC(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C16H28N2O8S2/c1-15(2,3)25-13(23)17-9(11(19)20)7-27-28-8-10(12(21)22)18-14(24)26-16(4,5)6/h9-10H,7-8H2,1-6H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)/t9-,10?/m0/s1
InChIKey
MHDQAZHYHAOTKR-RGURZIINSA-N
Compound name
(2R)-3-[[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

365
Patents

440.12872 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.13600 198.7
[M+Na]+ 463.11794 196.5
[M+NH4]+ 458.16254 218.7
[M+K]+ 479.09188 212.8
[M-H]- 439.12144 214.5
[M+Na-2H]- 461.10339 193.4
[M]+ 440.12817 195.9
[M]- 440.12927 195.9
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