CID 5492607

Kri-1314

Structural Information

Molecular Formula
C38H51N5O7
SMILES
CC(C)OC(=O)C(C(CC1CCCCC1)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=CC4=CC=CC=C43)CC(=O)N5CCOCC5)O
InChI
InChI=1S/C38H51N5O7/c1-25(2)50-38(48)35(45)32(19-26-9-4-3-5-10-26)41-37(47)33(22-30-23-39-24-40-30)42-36(46)29(21-34(44)43-15-17-49-18-16-43)20-28-13-8-12-27-11-6-7-14-31(27)28/h6-8,11-14,23-26,29,32-33,35,45H,3-5,9-10,15-22H2,1-2H3,(H,39,40)(H,41,47)(H,42,46)/t29-,32?,33+,35?/m1/s1
InChIKey
NQXSBCTYTMQGGJ-GBDGZKRDSA-N
Compound name
propan-2-yl 4-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

689.37885 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.38613 249.9
[M+Na]+ 712.36807 239.1
[M-H]- 688.37157 253.4
[M+NH4]+ 707.41267 240.8
[M+K]+ 728.34201 239.5
[M+H-H2O]+ 672.37611 238.0
[M+HCOO]- 734.37705 249.5
[M+CH3COO]- 748.39270 276.1
[M+Na-2H]- 710.35352 240.9
[M]+ 689.37830 243.6
[M]- 689.37940 243.6
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.