CID 462707

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

Structural Information

Molecular Formula
C35H43N5O4
SMILES
CC1=CC(=CC=C1)C(C2=CC3=CC=CC=C3N2)NC(=O)[C@H](C)C[C@@H]([C@H](CC4=CC=CC=C4)NC(=O)[C@H](C)NC(=O)[C@H](C)N)O
InChI
InChI=1S/C35H43N5O4/c1-21-11-10-15-27(17-21)32(30-20-26-14-8-9-16-28(26)38-30)40-33(42)22(2)18-31(41)29(19-25-12-6-5-7-13-25)39-35(44)24(4)37-34(43)23(3)36/h5-17,20,22-24,29,31-32,38,41H,18-19,36H2,1-4H3,(H,37,43)(H,39,44)(H,40,42)/t22-,23+,24+,29+,31+,32?/m1/s1
InChIKey
RNKHNZAXPIVMET-QDWMORFXSA-N
Compound name
(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-hydroxy-N-[1H-indol-2-yl-(3-methylphenyl)methyl]-2-methyl-6-phenylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

597.3315 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.33878 243.3
[M+Na]+ 620.32072 238.0
[M-H]- 596.32422 247.9
[M+NH4]+ 615.36532 242.7
[M+K]+ 636.29466 236.2
[M+H-H2O]+ 580.32876 233.0
[M+HCOO]- 642.32970 255.2
[M+CH3COO]- 656.34535 269.8
[M+Na-2H]- 618.30617 235.8
[M]+ 597.33095 240.1
[M]- 597.33205 240.1
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.