CID 5480910

Poa-his-cha-psi(ch(oh)ch(oh))-val-ile-amp

Structural Information

Molecular Formula
C41H59N7O7
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H]([C@H]([C@@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)COC4=CC=CC=C4)O)O)C(C)C
InChI
InChI=1S/C41H59N7O7/c1-5-27(4)36(41(54)44-23-29-16-12-13-19-43-29)48-40(53)35(26(2)3)38(51)37(50)32(20-28-14-8-6-9-15-28)47-39(52)33(21-30-22-42-25-45-30)46-34(49)24-55-31-17-10-7-11-18-31/h7,10-13,16-19,22,25-28,32-33,35-38,50-51H,5-6,8-9,14-15,20-21,23-24H2,1-4H3,(H,42,45)(H,44,54)(H,46,49)(H,47,52)(H,48,53)/t27-,32-,33-,35+,36-,37+,38+/m0/s1
InChIKey
MULWYLFLHDMZRF-OVUDBSIZSA-N
Compound name
(2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-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

2
References

0
Patents

761.4476 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.45488 263.2
[M+Na]+ 784.43682 265.2
[M-H]- 760.44032 263.9
[M+NH4]+ 779.48142 265.5
[M+K]+ 800.41076 258.3
[M+H-H2O]+ 744.44486 237.8
[M+HCOO]- 806.44580 266.2
[M+CH3COO]- 820.46145 293.7
[M+Na-2H]- 782.42227 285.9
[M]+ 761.44705 301.9
[M]- 761.44815 301.9
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.