CID 485952

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

Structural Information

Molecular Formula
C48H64N6O10S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H]([C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NS(=O)(=O)C4=CC=C(C=C4)C)O)O
InChI
InChI=1S/C48H64N6O10S2/c1-29(2)41(51-45(57)33(7)53-65(61,62)37-23-19-31(5)20-24-37)47(59)49-39(27-35-15-11-9-12-16-35)43(55)44(56)40(28-36-17-13-10-14-18-36)50-48(60)42(30(3)4)52-46(58)34(8)54-66(63,64)38-25-21-32(6)22-26-38/h9-26,29-30,33-34,39-44,53-56H,27-28H2,1-8H3,(H,49,59)(H,50,60)(H,51,57)(H,52,58)/t33-,34-,39-,40-,41-,42-,43+,44+/m0/s1
InChIKey
DIGUFWIFYISZKP-KUTQPOQPSA-N
Compound name
(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

948.41254 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.41982 290.7
[M+Na]+ 971.40176 297.9
[M-H]- 947.40526 301.4
[M+NH4]+ 966.44636 297.9
[M+K]+ 987.37570 285.7
[M+H-H2O]+ 931.40980 268.3
[M+HCOO]- 993.41074 297.9
[M+CH3COO]- 1007.4264 299.9
[M+Na-2H]- 969.38721 329.5
[M]+ 948.41199 349.2
[M]- 948.41309 349.2
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.