CID 5479444

Psi-[chohch2] val-chexala val-ile isostere

Structural Information

Molecular Formula
C44H63N5O6
SMILES
CCC(C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](C[C@@H]([C@H](CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)COC3=CC=CC4=CC=CC=C43)O)C(C)C
InChI
InChI=1S/C44H63N5O6/c1-7-30(6)41(43(53)46-26-33-20-13-14-23-45-33)49-42(52)35(28(2)3)25-37(50)36(24-31-16-9-8-10-17-31)47-44(54)40(29(4)5)48-39(51)27-55-38-22-15-19-32-18-11-12-21-34(32)38/h11-15,18-23,28-31,35-37,40-41,50H,7-10,16-17,24-27H2,1-6H3,(H,46,53)(H,47,54)(H,48,51)(H,49,52)/t30?,35-,36-,37-,40?,41-/m0/s1
InChIKey
YOBDTQSJPAKRLC-BPRKXHIQSA-N
Compound name
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

757.47784 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.48512 274.3
[M+Na]+ 780.46706 260.4
[M-H]- 756.47056 275.9
[M+NH4]+ 775.51166 265.1
[M+K]+ 796.44100 262.5
[M+H-H2O]+ 740.47510 262.9
[M+HCOO]- 802.47604 276.6
[M+CH3COO]- 816.49169 301.8
[M+Na-2H]- 778.45251 262.4
[M]+ 757.47729 270.2
[M]- 757.47839 270.2
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.