CID 491686

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

Structural Information

Molecular Formula
C38H51N5O5
SMILES
CC(C)[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
InChI
InChI=1S/C38H51N5O5/c1-25(2)34(41-35(45)31-20-19-27-15-11-12-18-30(27)39-31)36(46)40-32(21-26-13-7-6-8-14-26)33(44)24-42-22-28-16-9-10-17-29(28)23-43(42)37(47)48-38(3,4)5/h6-8,11-15,18-20,25,28-29,32-34,44H,9-10,16-17,21-24H2,1-5H3,(H,40,46)(H,41,45)/t28?,29?,32-,33?,34-/m0/s1
InChIKey
CWDOCFMDYALHSB-FUYGQJNYSA-N
Compound name
tert-butyl 3-[(3S)-2-hydroxy-3-[[(2S)-3-methyl-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

657.38904 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.39632 250.5
[M+Na]+ 680.37826 243.1
[M-H]- 656.38176 251.9
[M+NH4]+ 675.42286 244.8
[M+K]+ 696.35220 240.9
[M+H-H2O]+ 640.38630 238.0
[M+HCOO]- 702.38724 249.3
[M+CH3COO]- 716.40289 276.5
[M+Na-2H]- 678.36371 245.9
[M]+ 657.38849 244.7
[M]- 657.38959 244.7
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.