CID 476350

(2s)-3-butoxy-2-[[2-[[2-[[(1s)-1-(butoxymethyl)-2-hydroxy-2-oxo-ethyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]propanoic acid

Structural Information

Molecular Formula
C28H36N2O8S2
SMILES
CCCCOC[C@@H](C(=O)O)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@H](COCCCC)C(=O)O
InChI
InChI=1S/C28H36N2O8S2/c1-3-5-15-37-17-21(27(33)34)29-25(31)19-11-7-9-13-23(19)39-40-24-14-10-8-12-20(24)26(32)30-22(28(35)36)18-38-16-6-4-2/h7-14,21-22H,3-6,15-18H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/t21-,22-/m0/s1
InChIKey
NKPVNTVMDZHDMU-VXKWHMMOSA-N
Compound name
(2S)-3-butoxy-2-[[2-[[2-[[(1S)-2-butoxy-1-carboxyethyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

592.1913 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.19858 236.0
[M+Na]+ 615.18052 231.6
[M-H]- 591.18402 235.8
[M+NH4]+ 610.22512 235.6
[M+K]+ 631.15446 227.6
[M+H-H2O]+ 575.18856 225.7
[M+HCOO]- 637.18950 239.7
[M+CH3COO]- 651.20515 255.5
[M+Na-2H]- 613.16597 230.1
[M]+ 592.19075 242.6
[M]- 592.19185 242.6
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.