CID 454905

Chembl170551

Structural Information

Molecular Formula
C29H48N4O4
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](C[C@@H]([C@H](CC2CCCCC2)NC(=O)C)O)C(C)C
InChI
InChI=1S/C29H48N4O4/c1-6-20(4)27(29(37)31-18-23-14-10-11-15-30-23)33-28(36)24(19(2)3)17-26(35)25(32-21(5)34)16-22-12-8-7-9-13-22/h10-11,14-15,19-20,22,24-27,35H,6-9,12-13,16-18H2,1-5H3,(H,31,37)(H,32,34)(H,33,36)/t20-,24-,25-,26-,27-/m0/s1
InChIKey
KXAMGWBBXZAXQR-KKASSDGMSA-N
Compound name
(2S,4S,5S)-5-acetamido-6-cyclohexyl-4-hydroxy-N-[(2S,3S)-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

516.36755 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.37483 230.7
[M+Na]+ 539.35677 222.9
[M-H]- 515.36027 230.7
[M+NH4]+ 534.40137 232.0
[M+K]+ 555.33071 222.4
[M+H-H2O]+ 499.36481 220.5
[M+HCOO]- 561.36575 238.6
[M+CH3COO]- 575.38140 255.0
[M+Na-2H]- 537.34222 219.9
[M]+ 516.36700 225.4
[M]- 516.36810 225.4
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.