CID 484235

Tert-butyl (2s)-2-[(n-{(1s)-1-[n-((1s)-1-{n-[(1s)-2-oxo-1-benzylethyl]carbamoyl}-2-methylpropyl)carbamoyl]-4-[(imino{[(4-methoxyphenyl)sulfonyl]amino}methyl)amino]butyl}carbamoyl)amino]-3-phenylpropanoate

Structural Information

Molecular Formula
C41H55N7O9S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C=O)NC(=O)[C@H](CCCN=C(N)NS(=O)(=O)C2=CC=C(C=C2)OC)NC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OC(C)(C)C
InChI
InChI=1S/C41H55N7O9S/c1-27(2)35(37(51)44-30(26-49)24-28-14-9-7-10-15-28)47-36(50)33(18-13-23-43-39(42)48-58(54,55)32-21-19-31(56-6)20-22-32)45-40(53)46-34(38(52)57-41(3,4)5)25-29-16-11-8-12-17-29/h7-12,14-17,19-22,26-27,30,33-35H,13,18,23-25H2,1-6H3,(H,44,51)(H,47,50)(H3,42,43,48)(H2,45,46,53)/t30-,33-,34-,35-/m0/s1
InChIKey
HFHPCQSRKJQBOR-RONNFESSSA-N
Compound name
tert-butyl (2S)-2-[[(2S)-5-[[amino-[(4-methoxyphenyl)sulfonylamino]methylidene]amino]-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-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

0
Patents

821.3782 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.38548 274.8
[M+Na]+ 844.36742 279.7
[M-H]- 820.37092 280.6
[M+NH4]+ 839.41202 279.8
[M+K]+ 860.34136 270.2
[M+H-H2O]+ 804.37546 252.8
[M+HCOO]- 866.37640 280.2
[M+CH3COO]- 880.39205 313.7
[M+Na-2H]- 842.35287 311.1
[M]+ 821.37765 321.3
[M]- 821.37875 321.3
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.