CID 485954

(2s)-n-[(1s,2r,3r,4s)-1-benzyl-4-[[(2s)-2-[[(2s)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]-3-methyl-butanoyl]amino]-2,3-dihydroxy-5-phenyl-pentyl]-2-[[(2s)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]-3-methyl-butanamide

Structural Information

Molecular Formula
C46H58Br2N6O10S2
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NS(=O)(=O)C3=CC=C(C=C3)Br)O)O)NS(=O)(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C46H58Br2N6O10S2/c1-27(2)39(51-43(57)29(5)53-65(61,62)35-21-17-33(47)18-22-35)45(59)49-37(25-31-13-9-7-10-14-31)41(55)42(56)38(26-32-15-11-8-12-16-32)50-46(60)40(28(3)4)52-44(58)30(6)54-66(63,64)36-23-19-34(48)20-24-36/h7-24,27-30,37-42,53-56H,25-26H2,1-6H3,(H,49,59)(H,50,60)(H,51,57)(H,52,58)/t29-,30-,37-,38-,39-,40-,41+,42+/m0/s1
InChIKey
VZEXKFKLMVQPAE-FIWXNENXSA-N
Compound name
(2S)-2-[[(2S)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1076.2023 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1077.2096 299.0
[M+Na]+ 1099.1915 304.1
[M-H]- 1075.1950 306.8
[M+NH4]+ 1094.2361 304.1
[M+K]+ 1115.1655 294.8
[M+H-H2O]+ 1059.1996 281.8
[M+HCOO]- 1121.2005 304.0
[M+CH3COO]- 1135.2162 305.5
[M+Na-2H]- 1097.1770 327.9
[M]+ 1076.2018 340.9
[M]- 1076.2028 340.9
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.