CID 491704

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

Structural Information

Molecular Formula
C37H46N6O5
SMILES
CC(C)(C)OC(=O)N1CC2CCCCC2CN1C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC#N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C37H46N6O5/c1-37(2,3)48-36(47)43-23-28-15-8-7-14-27(28)22-42(43)24-33(44)32(21-25-11-5-4-6-12-25)41-35(46)31(19-20-38)40-34(45)30-18-17-26-13-9-10-16-29(26)39-30/h4-6,9-13,16-18,27-28,31-33,44H,7-8,14-15,19,21-24H2,1-3H3,(H,40,45)(H,41,46)/t27?,28?,31-,32-,33-/m0/s1
InChIKey
PSPCYZOHRPYDCX-NTOZYMHHSA-N
Compound name
tert-butyl 3-[(2S,3S)-3-[[(2S)-3-cyano-2-(quinoline-2-carbonylamino)propanoyl]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

654.35297 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.36025 252.7
[M+Na]+ 677.34219 249.3
[M-H]- 653.34569 251.5
[M+NH4]+ 672.38679 246.8
[M+K]+ 693.31613 242.7
[M+H-H2O]+ 637.35023 234.0
[M+HCOO]- 699.35117 250.5
[M+CH3COO]- 713.36682 276.2
[M+Na-2H]- 675.32764 248.2
[M]+ 654.35242 241.5
[M]- 654.35352 241.5
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.