CID 464348

C-hexco-cha.psi.[ch(oh)ch(oh)]val-ile-amp

Structural Information

Molecular Formula
C34H56N4O5
SMILES
CCC(C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H]([C@H]([C@@H]([C@H](CC2CCCCC2)NC(=O)C3CCCCC3)O)O)C(C)C
InChI
InChI=1S/C34H56N4O5/c1-5-23(4)29(34(43)36-21-26-18-12-13-19-35-26)38-33(42)28(22(2)3)31(40)30(39)27(20-24-14-8-6-9-15-24)37-32(41)25-16-10-7-11-17-25/h12-13,18-19,22-25,27-31,39-40H,5-11,14-17,20-21H2,1-4H3,(H,36,43)(H,37,41)(H,38,42)/t23?,27-,28+,29-,30+,31+/m0/s1
InChIKey
QEPGMRBNOSZRGY-QTXGUODNSA-N
Compound name
N-[(2S,3R,4R,5R)-1-cyclohexyl-3,4-dihydroxy-6-methyl-5-[[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]cyclohexanecarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

600.42505 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.43233 242.8
[M+Na]+ 623.41427 230.0
[M-H]- 599.41777 242.6
[M+NH4]+ 618.45887 239.0
[M+K]+ 639.38821 230.3
[M+H-H2O]+ 583.42231 232.5
[M+HCOO]- 645.42325 243.9
[M+CH3COO]- 659.43890 267.8
[M+Na-2H]- 621.39972 229.4
[M]+ 600.42450 231.7
[M]- 600.42560 231.7
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.