CID 475058

(1'r,2''s)-1-[1-tert-butylaminocarbonyl)ethyl]-5-[3''-phenyl-2''-(quinolin-2-ylcarbonyl-l-asparaginylamino)propyl]-1h-tetrazole

Structural Information

Molecular Formula
C31H37N9O4
SMILES
C[C@H](C(=O)NC(C)(C)C)N1C(=NN=N1)C[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C31H37N9O4/c1-19(28(42)36-31(2,3)4)40-27(37-38-39-40)17-22(16-20-10-6-5-7-11-20)33-30(44)25(18-26(32)41)35-29(43)24-15-14-21-12-8-9-13-23(21)34-24/h5-15,19,22,25H,16-18H2,1-4H3,(H2,32,41)(H,33,44)(H,35,43)(H,36,42)/t19-,22+,25+/m1/s1
InChIKey
XXXUKTCAYPIHBQ-WPWBMXPQSA-N
Compound name
(2S)-N-[(2S)-1-[1-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]tetrazol-5-yl]-3-phenylpropan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.2969 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.30418 234.8
[M+Na]+ 622.28612 233.4
[M-H]- 598.28962 239.1
[M+NH4]+ 617.33072 230.7
[M+K]+ 638.26006 230.8
[M+H-H2O]+ 582.29416 222.8
[M+HCOO]- 644.29510 246.6
[M+CH3COO]- 658.31075 269.6
[M+Na-2H]- 620.27157 236.0
[M]+ 599.29635 235.7
[M]- 599.29745 235.7
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.