CID 476345

(2s)-3-[4-(benzyloxycarbonylamino)phenyl]-2-[[2-[[2-[[(1s)-1-[[4-(benzyloxycarbonylamino)phenyl]methyl]-2-hydroxy-2-oxo-ethyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]propanoic acid

Structural Information

Molecular Formula
C48H42N4O10S2
SMILES
C1=CC=C(C=C1)COC(=O)NC2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3=CC=CC=C3SSC4=CC=CC=C4C(=O)N[C@@H](CC5=CC=C(C=C5)NC(=O)OCC6=CC=CC=C6)C(=O)O
InChI
InChI=1S/C48H42N4O10S2/c53-43(51-39(45(55)56)27-31-19-23-35(24-20-31)49-47(59)61-29-33-11-3-1-4-12-33)37-15-7-9-17-41(37)63-64-42-18-10-8-16-38(42)44(54)52-40(46(57)58)28-32-21-25-36(26-22-32)50-48(60)62-30-34-13-5-2-6-14-34/h1-26,39-40H,27-30H2,(H,49,59)(H,50,60)(H,51,53)(H,52,54)(H,55,56)(H,57,58)/t39-,40-/m0/s1
InChIKey
QLZLYKBWZAYKHG-ZAQUEYBZSA-N
Compound name
(2S)-2-[[2-[[2-[[(1S)-1-carboxy-2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-3-[4-(phenylmethoxycarbonylamino)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

898.23425 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.24153 291.2
[M+Na]+ 921.22347 302.1
[M-H]- 897.22697 298.8
[M+NH4]+ 916.26807 298.4
[M+K]+ 937.19741 289.3
[M+H-H2O]+ 881.23151 269.6
[M+HCOO]- 943.23245 298.6
[M+CH3COO]- 957.24810 308.1
[M+Na-2H]- 919.20892 320.6
[M]+ 898.23370 344.5
[M]- 898.23480 344.5
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.