CID 5479484

Noa-his-phe.psi.[ch2ch(oh)]phe-ile-amp

Structural Information

Molecular Formula
C49H55N7O6
SMILES
CCC(C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CN=CN4)NC(=O)COC5=CC=CC6=CC=CC=C65)O
InChI
InChI=1S/C49H55N7O6/c1-3-33(2)46(49(61)52-30-37-21-12-13-24-51-37)56-47(59)41(26-35-17-8-5-9-18-35)43(57)28-38(25-34-15-6-4-7-16-34)54-48(60)42(27-39-29-50-32-53-39)55-45(58)31-62-44-23-14-20-36-19-10-11-22-40(36)44/h4-24,29,32-33,38,41-43,46,57H,3,25-28,30-31H2,1-2H3,(H,50,53)(H,52,61)(H,54,60)(H,55,58)(H,56,59)/t33?,38-,41+,42-,43-,46-/m0/s1
InChIKey
JHKSEJMOLALPMX-IYMXEFOYSA-N
Compound name
(2R,3S,5S)-2-benzyl-3-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-6-phenylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

837.4214 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.42868 265.0
[M+Na]+ 860.41062 272.3
[M-H]- 836.41412 267.9
[M+NH4]+ 855.45522 269.8
[M+K]+ 876.38456 262.5
[M+H-H2O]+ 820.41866 240.0
[M+HCOO]- 882.41960 270.4
[M+CH3COO]- 896.43525 304.7
[M+Na-2H]- 858.39607 286.7
[M]+ 837.42085 313.5
[M]- 837.42195 313.5
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.