CID 455324

112190-16-6

Structural Information

Molecular Formula
C38H55N7O7
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H]([C@H]([C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)COC3=CC=CC=C3)O)O)C(C)C
InChI
InChI=1S/C38H55N7O7/c1-7-25(6)33(38(51)41-20-26-13-11-12-16-40-26)45-37(50)32(24(4)5)35(48)34(47)29(17-23(2)3)44-36(49)30(18-27-19-39-22-42-27)43-31(46)21-52-28-14-9-8-10-15-28/h8-16,19,22-25,29-30,32-35,47-48H,7,17-18,20-21H2,1-6H3,(H,39,42)(H,41,51)(H,43,46)(H,44,49)(H,45,50)/t25-,29-,30-,32+,33-,34+,35+/m0/s1
InChIKey
IDJURXHCQDOVHQ-TZNNLCDBSA-N
Compound name
(2R,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

721.4163 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.42358 259.2
[M+Na]+ 744.40552 261.6
[M-H]- 720.40902 260.9
[M+NH4]+ 739.45012 262.0
[M+K]+ 760.37946 253.4
[M+H-H2O]+ 704.41356 235.0
[M+HCOO]- 766.41450 262.8
[M+CH3COO]- 780.43015 288.6
[M+Na-2H]- 742.39097 282.1
[M]+ 721.41575 300.6
[M]- 721.41685 300.6
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.