CID 491688

Cis-1,6,3-t-butoxycarbonyl-4-[(2rs, 3s)-2-hydroxy-3-(n-quinaldyl-l-threonyl)amino-4-phenylbutyl]-3,4-diaza-bicyclo-[4.4.0]decane

Structural Information

Molecular Formula
C37H49N5O6
SMILES
CC([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(CN2CC3CCCCC3CN2C(=O)OC(C)(C)C)O)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C37H49N5O6/c1-24(43)33(40-34(45)30-19-18-26-14-10-11-17-29(26)38-30)35(46)39-31(20-25-12-6-5-7-13-25)32(44)23-41-21-27-15-8-9-16-28(27)22-42(41)36(47)48-37(2,3)4/h5-7,10-14,17-19,24,27-28,31-33,43-44H,8-9,15-16,20-23H2,1-4H3,(H,39,46)(H,40,45)/t24?,27?,28?,31-,32?,33-/m0/s1
InChIKey
FIDKPHVOOLMKFC-FOOKAYMHSA-N
Compound name
tert-butyl 3-[(3S)-2-hydroxy-3-[[(2S)-3-hydroxy-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.3683 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.37558 246.7
[M+Na]+ 682.35752 239.0
[M-H]- 658.36102 247.1
[M+NH4]+ 677.40212 240.2
[M+K]+ 698.33146 237.6
[M+H-H2O]+ 642.36556 234.8
[M+HCOO]- 704.36650 244.6
[M+CH3COO]- 718.38215 274.3
[M+Na-2H]- 680.34297 242.9
[M]+ 659.36775 240.4
[M]- 659.36885 240.4
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.