CID 464349

Phco-cha.psi.[ch(oh)ch(oh)]val-ile-ambi

Structural Information

Molecular Formula
C36H51N5O5
SMILES
CCC(C)[C@@H](C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)[C@@H]([C@H]([C@@H]([C@H](CC3CCCCC3)NC(=O)C4=CC=CC=C4)O)O)C(C)C
InChI
InChI=1S/C36H51N5O5/c1-5-23(4)31(36(46)37-21-29-38-26-18-12-13-19-27(26)39-29)41-35(45)30(22(2)3)33(43)32(42)28(20-24-14-8-6-9-15-24)40-34(44)25-16-10-7-11-17-25/h7,10-13,16-19,22-24,28,30-33,42-43H,5-6,8-9,14-15,20-21H2,1-4H3,(H,37,46)(H,38,39)(H,40,44)(H,41,45)/t23?,28-,30+,31-,32+,33+/m0/s1
InChIKey
ONLJDSKRUDRVRR-CHDFNXNKSA-N
Compound name
N-[(2S,3R,4R,5R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

633.38904 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.39632 245.5
[M+Na]+ 656.37826 236.1
[M-H]- 632.38176 246.4
[M+NH4]+ 651.42286 241.5
[M+K]+ 672.35220 235.2
[M+H-H2O]+ 616.38630 235.5
[M+HCOO]- 678.38724 249.2
[M+CH3COO]- 692.40289 271.1
[M+Na-2H]- 654.36371 235.7
[M]+ 633.38849 239.4
[M]- 633.38959 239.4
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.