CID 491684

Tert-butyl 3-[(3s)-3-[[(2s)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenyl-butyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate

Structural Information

Molecular Formula
C37H48N6O6
SMILES
CC(C)(C)OC(=O)N1CC2CCCCC2CN1CC([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C37H48N6O6/c1-37(2,3)49-36(48)43-22-27-15-8-7-14-26(27)21-42(43)23-32(44)30(19-24-11-5-4-6-12-24)40-35(47)31(20-33(38)45)41-34(46)29-18-17-25-13-9-10-16-28(25)39-29/h4-6,9-13,16-18,26-27,30-32,44H,7-8,14-15,19-23H2,1-3H3,(H2,38,45)(H,40,47)(H,41,46)/t26?,27?,30-,31-,32?/m0/s1
InChIKey
HQQCJKJOIWLDEX-YRTFVCFESA-N
Compound name
tert-butyl 3-[(3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-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

672.3635 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.37078 247.2
[M+Na]+ 695.35272 239.4
[M-H]- 671.35622 248.5
[M+NH4]+ 690.39732 240.3
[M+K]+ 711.32666 238.4
[M+H-H2O]+ 655.36076 235.2
[M+HCOO]- 717.36170 247.4
[M+CH3COO]- 731.37735 280.7
[M+Na-2H]- 693.33817 244.2
[M]+ 672.36295 240.6
[M]- 672.36405 240.6
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.