CID 471949

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

Structural Information

Molecular Formula
C48H64N6O10S2
SMILES
CC(C)[C@@H](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](CC3=CC=CC=C3)NS(=O)(=O)C)O)O)NC(=O)[C@H](CC4=CC=CC=C4)NS(=O)(=O)C
InChI
InChI=1S/C48H64N6O10S2/c1-31(2)41(51-45(57)39(53-65(5,61)62)29-35-23-15-9-16-24-35)47(59)49-37(27-33-19-11-7-12-20-33)43(55)44(56)38(28-34-21-13-8-14-22-34)50-48(60)42(32(3)4)52-46(58)40(54-66(6,63)64)30-36-25-17-10-18-26-36/h7-26,31-32,37-44,53-56H,27-30H2,1-6H3,(H,49,59)(H,50,60)(H,51,57)(H,52,58)/t37-,38-,39-,40-,41-,42-,43+,44+/m0/s1
InChIKey
RKPAIZIXOQIEBV-XIEWNNAASA-N
Compound name
(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]amino]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

948.41254 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.41982 289.0
[M+Na]+ 971.40176 295.6
[M-H]- 947.40526 299.1
[M+NH4]+ 966.44636 295.8
[M+K]+ 987.37570 284.2
[M+H-H2O]+ 931.40980 265.9
[M+HCOO]- 993.41074 295.8
[M+CH3COO]- 1007.4264 297.9
[M+Na-2H]- 969.38721 326.8
[M]+ 948.41199 346.7
[M]- 948.41309 346.7
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.