CID 484234

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

Structural Information

Molecular Formula
C41H57N7O9S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)CO)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/C41H57N7O9S/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/h7-12,14-17,19-22,27,30,33-35,49H,13,18,23-26H2,1-6H3,(H,44,51)(H,47,50)(H3,42,43,48)(H2,45,46,53)/t30-,33-,34-,35-/m0/s1
InChIKey
KGDTWSMTFOXKGW-RONNFESSSA-N
Compound name
tert-butyl (2S)-2-[[(2S)-5-[[amino-[(4-methoxyphenyl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

823.39386 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.40114 275.5
[M+Na]+ 846.38308 280.3
[M-H]- 822.38658 281.0
[M+NH4]+ 841.42768 280.3
[M+K]+ 862.35702 271.5
[M+H-H2O]+ 806.39112 253.3
[M+HCOO]- 868.39206 280.8
[M+CH3COO]- 882.40771 312.7
[M+Na-2H]- 844.36853 312.0
[M]+ 823.39331 321.5
[M]- 823.39441 321.5
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.