CID 462710

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

Structural Information

Molecular Formula
C34H47N5O4
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(C2CCCCC2)C3=CC4=CC=CC=C4N3
InChI
InChI=1S/C34H47N5O4/c1-21(32(41)39-31(25-14-8-5-9-15-25)29-20-26-16-10-11-17-27(26)37-29)18-30(40)28(19-24-12-6-4-7-13-24)38-34(43)23(3)36-33(42)22(2)35/h4,6-7,10-13,16-17,20-23,25,28,30-31,37,40H,5,8-9,14-15,18-19,35H2,1-3H3,(H,36,42)(H,38,43)(H,39,41)/t21-,22+,23+,28+,30+,31?/m1/s1
InChIKey
SEVNZQJWNPRQMN-AFFIKSJRSA-N
Compound name
(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-[cyclohexyl(1H-indol-2-yl)methyl]-4-hydroxy-2-methyl-6-phenylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

589.3628 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.37008 237.5
[M+Na]+ 612.35202 229.2
[M-H]- 588.35552 240.5
[M+NH4]+ 607.39662 236.8
[M+K]+ 628.32596 227.8
[M+H-H2O]+ 572.36006 227.5
[M+HCOO]- 634.36100 245.7
[M+CH3COO]- 648.37665 267.1
[M+Na-2H]- 610.33747 228.7
[M]+ 589.36225 229.6
[M]- 589.36335 229.6
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.