CID 484233

Tetrpeptide

Structural Information

Molecular Formula
C48H63N7O9S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)COCC2=CC=CC=C2)NC(=O)[C@H](CCCN=C(N)NS(=O)(=O)C3=CC=C(C=C3)OC)NC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)OC(C)(C)C
InChI
InChI=1S/C48H63N7O9S/c1-33(2)42(44(57)51-37(29-34-17-10-7-11-18-34)32-63-31-36-21-14-9-15-22-36)54-43(56)40(23-16-28-50-46(49)55-65(60,61)39-26-24-38(62-6)25-27-39)52-47(59)53-41(45(58)64-48(3,4)5)30-35-19-12-8-13-20-35/h7-15,17-22,24-27,33,37,40-42H,16,23,28-32H2,1-6H3,(H,51,57)(H,54,56)(H3,49,50,55)(H2,52,53,59)/t37-,40-,41-,42-/m0/s1
InChIKey
YHIBSSPNDBKEEA-HPSVALOHSA-N
Compound name
tert-butyl (2S)-2-[[(2S)-5-[[amino-[(4-methoxyphenyl)sulfonylamino]methylidene]amino]-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

913.4408 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.44808 293.1
[M+Na]+ 936.43002 299.3
[M-H]- 912.43352 299.8
[M+NH4]+ 931.47462 298.6
[M+K]+ 952.40396 288.7
[M+H-H2O]+ 896.43806 269.6
[M+HCOO]- 958.43900 298.6
[M+CH3COO]- 972.45465 327.4
[M+Na-2H]- 934.41547 329.4
[M]+ 913.44025 342.9
[M]- 913.44135 342.9
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.