CID 5481405

Poa-his-cva-ile-amp

Structural Information

Molecular Formula
C41H59N7O6
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@H](CC3=CN=CN3)NC(=O)COC4=CC=CC=C4)O)C(C)C
InChI
InChI=1S/C41H59N7O6/c1-5-28(4)38(41(53)44-24-30-16-12-13-19-43-30)48-39(51)33(27(2)3)22-36(49)34(20-29-14-8-6-9-15-29)47-40(52)35(21-31-23-42-26-45-31)46-37(50)25-54-32-17-10-7-11-18-32/h7,10-13,16-19,23,26-29,33-36,38,49H,5-6,8-9,14-15,20-22,24-25H2,1-4H3,(H,42,45)(H,44,53)(H,46,50)(H,47,52)(H,48,51)/t28-,33-,34-,35-,36-,38-/m0/s1
InChIKey
UIKSWWYBTGOALC-BQKJCZQMSA-N
Compound name
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-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

745.4527 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.45998 261.1
[M+Na]+ 768.44192 246.9
[M-H]- 744.44542 263.5
[M+NH4]+ 763.48652 249.9
[M+K]+ 784.41586 248.0
[M+H-H2O]+ 728.44996 248.9
[M+HCOO]- 790.45090 264.6
[M+CH3COO]- 804.46655 292.5
[M+Na-2H]- 766.42737 284.4
[M]+ 745.45215 300.7
[M]- 745.45325 300.7
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.