CID 476340

(2s)-2-[[2-[[2-[[(1s)-1-carboxy-1-methyl-3-methylsulfanyl-propyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-2-methyl-4-methylsulfanyl-butanoic acid

Structural Information

Molecular Formula
C26H32N2O6S4
SMILES
C[C@](CCSC)(C(=O)O)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@](C)(CCSC)C(=O)O
InChI
InChI=1S/C26H32N2O6S4/c1-25(23(31)32,13-15-35-3)27-21(29)17-9-5-7-11-19(17)37-38-20-12-8-6-10-18(20)22(30)28-26(2,24(33)34)14-16-36-4/h5-12H,13-16H2,1-4H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/t25-,26-/m0/s1
InChIKey
PZQQBZYTSVKYQB-UIOOFZCWSA-N
Compound name
(2S)-2-[[2-[[2-[[(2S)-2-carboxy-4-methylsulfanylbutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-2-methyl-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.1143 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.12158 231.9
[M+Na]+ 619.10352 228.3
[M-H]- 595.10702 228.6
[M+NH4]+ 614.14812 231.1
[M+K]+ 635.07746 218.0
[M+H-H2O]+ 579.11156 222.6
[M+HCOO]- 641.11250 223.6
[M+CH3COO]- 655.12815 251.2
[M+Na-2H]- 617.08897 233.6
[M]+ 596.11375 231.6
[M]- 596.11485 231.6
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.