CID 453375

134485-19-1

Structural Information

Molecular Formula
C46H63N7O7
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@H](CC(C)C)[C@H]([C@@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)COC4=CC=CC5=CC=CC=C54)O)O
InChI
InChI=1S/C46H63N7O7/c1-5-30(4)41(46(59)49-26-33-18-11-12-21-48-33)53-44(57)36(22-29(2)3)42(55)43(56)37(23-31-14-7-6-8-15-31)52-45(58)38(24-34-25-47-28-50-34)51-40(54)27-60-39-20-13-17-32-16-9-10-19-35(32)39/h9-13,16-21,25,28-31,36-38,41-43,55-56H,5-8,14-15,22-24,26-27H2,1-4H3,(H,47,50)(H,49,59)(H,51,54)(H,52,58)(H,53,57)/t30-,36+,37-,38-,41-,42+,43+/m0/s1
InChIKey
NCMSBBJAYJSYTD-XTKTUTHMSA-N
Compound name
(2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-(2-methylpropyl)hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

825.4789 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.48618 270.2
[M+Na]+ 848.46812 273.5
[M-H]- 824.47162 271.8
[M+NH4]+ 843.51272 273.3
[M+K]+ 864.44206 265.8
[M+H-H2O]+ 808.47616 244.9
[M+HCOO]- 870.47710 273.8
[M+CH3COO]- 884.49275 305.3
[M+Na-2H]- 846.45357 293.1
[M]+ 825.47835 313.1
[M]- 825.47945 313.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe