CID 5479442

(2s)-2-[[(2s,4s,5s)-5-[[4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanoyl]amino]-3-methyl-pentanoic acid

Structural Information

Molecular Formula
C35H51N5O7
SMILES
CCC(C)[C@@H](C(=O)O)NC(=O)[C@@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)C(CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)C(C)C
InChI
InChI=1S/C35H51N5O7/c1-5-21(4)31(35(46)47)40-32(43)24(20(2)3)18-29(41)27(17-22-11-7-6-8-12-22)38-34(45)28(19-30(36)42)39-33(44)26-16-15-23-13-9-10-14-25(23)37-26/h9-10,13-16,20-22,24,27-29,31,41H,5-8,11-12,17-19H2,1-4H3,(H2,36,42)(H,38,45)(H,39,44)(H,40,43)(H,46,47)/t21?,24-,27-,28?,29-,31-/m0/s1
InChIKey
ZRFQYRWSJDQKRT-MSDZMMOFSA-N
Compound name
(2S)-2-[[(2S,4S,5S)-5-[[4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.37885 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.38613 249.8
[M+Na]+ 676.36807 239.0
[M-H]- 652.37157 248.2
[M+NH4]+ 671.41267 244.6
[M+K]+ 692.34201 241.9
[M+H-H2O]+ 636.37611 240.6
[M+HCOO]- 698.37705 252.5
[M+CH3COO]- 712.39270 282.4
[M+Na-2H]- 674.35352 280.0
[M]+ 653.37830 243.7
[M]- 653.37940 243.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.