CID 54680270

Chembl120225

Structural Information

Molecular Formula
C36H42N4O6
SMILES
CCC(CC1=CC=CC=C1)C2=CC(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NC(=O)[C@H](CC5=CN=CN5)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C36H42N4O6/c1-5-23(16-22-10-7-6-8-11-22)30-19-29(41)32(34(43)45-30)31(24-14-15-24)25-12-9-13-26(17-25)39-33(42)28(18-27-20-37-21-38-27)40-35(44)46-36(2,3)4/h6-13,17,19-21,23-24,28,31,41H,5,14-16,18H2,1-4H3,(H,37,38)(H,39,42)(H,40,44)/t23?,28-,31?/m0/s1
InChIKey
ZNEZCXJJIUHKKH-ZFOVLNDVSA-N
Compound name
tert-butyl N-[(2S)-1-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]anilino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

626.3104 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.31768 237.1
[M+Na]+ 649.29962 237.1
[M-H]- 625.30312 247.5
[M+NH4]+ 644.34422 229.2
[M+K]+ 665.27356 233.4
[M+H-H2O]+ 609.30766 227.6
[M+HCOO]- 671.30860 249.0
[M+CH3COO]- 685.32425 265.5
[M+Na-2H]- 647.28507 233.2
[M]+ 626.30985 241.2
[M]- 626.31095 241.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe