CID 485960

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

Structural Information

Molecular Formula
C50H60F6N8O10
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)OC(F)(F)F)O)O)NC(=O)NC4=CC=C(C=C4)OC(F)(F)F
InChI
InChI=1S/C50H60F6N8O10/c1-27(2)39(63-43(67)29(5)57-47(71)59-33-17-21-35(22-18-33)73-49(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)60-34-19-23-36(24-20-34)74-50(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
IKXYWMBARPRQDC-LQCRRWAQSA-N
Compound name
(2S)-N-[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(2S)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1046.4337 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.4410 314.9
[M+Na]+ 1069.4229 316.7
[M-H]- 1045.4264 324.5
[M+NH4]+ 1064.4675 319.5
[M+K]+ 1085.3969 307.8
[M+H-H2O]+ 1029.4310 288.7
[M+HCOO]- 1091.4319 318.9
[M+CH3COO]- 1105.4476 320.4
[M+Na-2H]- 1067.4084 356.7
[M]+ 1046.4332 363.7
[M]- 1046.4342 363.7
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.