CID 485961

(2s)-n-(4-{(2s)-2-[(2s)-2-({[4-(trifluoromethyl)phenyl]amino}carbonylamino)propanoylamino]-3-methylbutanoylamino}(1s,4s)-2,3-dihydroxy-5-phenyl-1-benzylpentyl)-2-[(2s)-2-({[4-(trifluoromethyl)phenyl]amino}carbonylamino)propanoylamino]-3-methylbutanamide

Structural Information

Molecular Formula
C50H60F6N8O8
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(C([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O)O)NC(=O)NC4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C50H60F6N8O8/c1-27(2)39(63-43(67)29(5)57-47(71)59-35-21-17-33(18-22-35)49(51,52)53)45(69)61-37(25-31-13-9-7-10-14-31)41(65)42(66)38(26-32-15-11-8-12-16-32)62-46(70)40(28(3)4)64-44(68)30(6)58-48(72)60-36-23-19-34(20-24-36)50(54,55)56/h7-24,27-30,37-42,65-66H,25-26H2,1-6H3,(H,61,69)(H,62,70)(H,63,67)(H,64,68)(H2,57,59,71)(H2,58,60,72)/t29-,30-,37-,38-,39-,40-,41?,42?/m0/s1
InChIKey
FEABSBGITYYGQO-LQCRRWAQSA-N
Compound name
(2S)-N-[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(2S)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1014.44385 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1015.4511 311.2
[M+Na]+ 1037.4331 314.0
[M-H]- 1013.4366 321.0
[M+NH4]+ 1032.4777 316.4
[M+K]+ 1053.4070 304.9
[M+H-H2O]+ 997.44111 285.2
[M+HCOO]- 1059.4421 315.8
[M+CH3COO]- 1073.4577 317.4
[M+Na-2H]- 1035.4185 353.4
[M]+ 1014.4433 363.4
[M]- 1014.4444 363.4
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.