CID 54685797

Chembl343608

Structural Information

Molecular Formula
C32H40N4O6
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CN=CN1)C(=O)NC2=CC=CC(=C2)C(C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O
InChI
InChI=1S/C32H40N4O6/c1-32(2,3)42-31(40)36-24(16-22-17-33-18-34-22)29(38)35-21-10-8-9-20(15-21)26(19-13-14-19)27-28(37)23-11-6-4-5-7-12-25(23)41-30(27)39/h8-10,15,17-19,24,26,37H,4-7,11-14,16H2,1-3H3,(H,33,34)(H,35,38)(H,36,40)/t24-,26?/m1/s1
InChIKey
DSHYGKAKVRNSRB-RMVMEJTISA-N
Compound name
tert-butyl N-[(2R)-1-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]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

1
References

1
Patents

576.2948 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.30208 186.6
[M+Na]+ 599.28402 188.5
[M-H]- 575.28752 190.3
[M+NH4]+ 594.32862 184.9
[M+K]+ 615.25796 187.7
[M+H-H2O]+ 559.29206 182.0
[M+HCOO]- 621.29300 190.7
[M+CH3COO]- 635.30865 253.7
[M+Na-2H]- 597.26947 183.5
[M]+ 576.29425 186.9
[M]- 576.29535 186.9
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.