CID 491695

2-t-butoxycarbonyl-3-[(2rs, 3s)-2-hydroxy-3-(n-quinaldyl-l-asparaginyl)amino-4-phenylbutyl]-1,2,3,4-tetrahydrophthalazine

Structural Information

Molecular Formula
C37H42N6O6
SMILES
CC(C)(C)OC(=O)N1CC2=CC=CC=C2CN1CC([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/C37H42N6O6/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/h4-18,30-32,44H,19-23H2,1-3H3,(H2,38,45)(H,40,47)(H,41,46)/t30-,31-,32?/m0/s1
InChIKey
HCQMXPHZHAYILA-PZWBPPBVSA-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-dihydrophthalazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.3166 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.32388 247.9
[M+Na]+ 689.30582 242.7
[M-H]- 665.30932 250.6
[M+NH4]+ 684.35042 241.3
[M+K]+ 705.27976 241.2
[M+H-H2O]+ 649.31386 235.4
[M+HCOO]- 711.31480 252.1
[M+CH3COO]- 725.33045 279.1
[M+Na-2H]- 687.29127 247.4
[M]+ 666.31605 245.1
[M]- 666.31715 245.1
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.