CID 5480506

(2r,4s,5s)-5-[[(2s)-2-[[(2s)-2-aminopropanoyl]amino]propanoyl]amino]-4-hydroxy-n-[1h-indol-2-yl-[3-(trifluoromethyl)phenyl]methyl]-2-methyl-6-phenyl-hexanamide

Structural Information

Molecular Formula
C35H40F3N5O4
SMILES
C[C@H](C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)O)C(=O)NC(C2=CC(=CC=C2)C(F)(F)F)C3=CC4=CC=CC=C4N3
InChI
InChI=1S/C35H40F3N5O4/c1-20(16-30(44)28(17-23-10-5-4-6-11-23)42-34(47)22(3)40-33(46)21(2)39)32(45)43-31(25-13-9-14-26(18-25)35(36,37)38)29-19-24-12-7-8-15-27(24)41-29/h4-15,18-22,28,30-31,41,44H,16-17,39H2,1-3H3,(H,40,46)(H,42,47)(H,43,45)/t20-,21+,22+,28+,30+,31?/m1/s1
InChIKey
RRKZZFLUWCEQRK-VCTZSCRMSA-N
Compound name
(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-hydroxy-N-[1H-indol-2-yl-[3-(trifluoromethyl)phenyl]methyl]-2-methyl-6-phenylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

651.3032 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.31048 247.9
[M+Na]+ 674.29242 243.3
[M-H]- 650.29592 248.9
[M+NH4]+ 669.33702 245.2
[M+K]+ 690.26636 241.1
[M+H-H2O]+ 634.30046 235.8
[M+HCOO]- 696.30140 255.3
[M+CH3COO]- 710.31705 276.6
[M+Na-2H]- 672.27787 240.6
[M]+ 651.30265 241.4
[M]- 651.30375 241.4
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.