CID 5480581

134458-77-8

Structural Information

Molecular Formula
C35H55N7O7
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)CO)O)O)C(C)C
InChI
InChI=1S/C35H55N7O7/c1-5-22(4)30(35(49)38-18-24-13-9-10-14-37-24)42-34(48)29(21(2)3)32(46)31(45)26(15-23-11-7-6-8-12-23)41-33(47)27(40-28(44)19-43)16-25-17-36-20-39-25/h9-10,13-14,17,20-23,26-27,29-32,43,45-46H,5-8,11-12,15-16,18-19H2,1-4H3,(H,36,39)(H,38,49)(H,40,44)(H,41,47)(H,42,48)/t22-,26-,27-,29+,30-,31+,32+/m0/s1
InChIKey
OVKZZORWZVETJL-IMCABRTFSA-N
Compound name
(2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-5-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-(1H-imidazol-5-yl)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

1
References

0
Patents

685.4163 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.42358 251.6
[M+Na]+ 708.40552 251.9
[M-H]- 684.40902 250.8
[M+NH4]+ 703.45012 253.0
[M+K]+ 724.37946 246.7
[M+H-H2O]+ 668.41356 227.4
[M+HCOO]- 730.41450 254.0
[M+CH3COO]- 744.43015 280.2
[M+Na-2H]- 706.39097 273.7
[M]+ 685.41575 285.6
[M]- 685.41685 285.6
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

No patent data available for this compound.