CID 5479260

134458-79-0

Structural Information

Molecular Formula
C35H58N4O5
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)CC3CCCCC3)O)O)C(C)C
InChI
InChI=1S/C35H58N4O5/c1-5-24(4)31(35(44)37-22-27-18-12-13-19-36-27)39-34(43)30(23(2)3)33(42)32(41)28(20-25-14-8-6-9-15-25)38-29(40)21-26-16-10-7-11-17-26/h12-13,18-19,23-26,28,30-33,41-42H,5-11,14-17,20-22H2,1-4H3,(H,37,44)(H,38,40)(H,39,43)/t24-,28-,30+,31-,32+,33+/m0/s1
InChIKey
DVFOMRWKCHJPKR-JTBAOHSFSA-N
Compound name
(2R,3R,4R,5S)-6-cyclohexyl-5-[(2-cyclohexylacetyl)amino]-3,4-dihydroxy-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

614.44073 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.44801 246.7
[M+Na]+ 637.42995 233.5
[M-H]- 613.43345 246.3
[M+NH4]+ 632.47455 242.3
[M+K]+ 653.40389 233.6
[M+H-H2O]+ 597.43799 236.2
[M+HCOO]- 659.43893 247.4
[M+CH3COO]- 673.45458 270.5
[M+Na-2H]- 635.41540 232.8
[M]+ 614.44018 236.0
[M]- 614.44128 236.0
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.