CID 475060

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

Structural Information

Molecular Formula
C31H37N9O5
SMILES
C[C@H](C(=O)NC(C)(C)C)N1C(=NN=N1)[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C31H37N9O5/c1-18(28(43)36-31(2,3)4)40-27(37-38-39-40)26(42)23(16-19-10-6-5-7-11-19)34-30(45)24(17-25(32)41)35-29(44)22-15-14-20-12-8-9-13-21(20)33-22/h5-15,18,23-24,26,42H,16-17H2,1-4H3,(H2,32,41)(H,34,45)(H,35,44)(H,36,43)/t18-,23+,24+,26-/m1/s1
InChIKey
WMYWPAAHNDJDAI-OCBMDVHSSA-N
Compound name
(2S)-N-[(1R,2S)-1-[1-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]tetrazol-5-yl]-1-hydroxy-3-phenylpropan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

615.29175 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.29903 233.8
[M+Na]+ 638.28097 231.2
[M-H]- 614.28447 237.2
[M+NH4]+ 633.32557 228.3
[M+K]+ 654.25491 230.1
[M+H-H2O]+ 598.28901 222.7
[M+HCOO]- 660.28995 243.6
[M+CH3COO]- 674.30560 271.0
[M+Na-2H]- 636.26642 234.5
[M]+ 615.29120 233.9
[M]- 615.29230 233.9
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.