CID 5479362

Chembl49768

Structural Information

Molecular Formula
C40H54N2O8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)CCCOCOCCOC)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C40H54N2O8/c1-40(2,3)50-39(46)41-34(24-29-11-6-5-7-12-29)35(43)26-32(38(45)42-37-33-15-9-8-14-31(33)25-36(37)44)23-30-18-16-28(17-19-30)13-10-20-48-27-49-22-21-47-4/h5-9,11-12,14-19,32,34-37,43-44H,10,13,20-27H2,1-4H3,(H,41,46)(H,42,45)/t32-,34+,35+,36-,37+/m1/s1
InChIKey
AROGOLUHMWJZII-VCPMIQRASA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-[3-(2-methoxyethoxymethoxy)propyl]phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

690.388 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.39528 267.4
[M+Na]+ 713.37722 260.6
[M-H]- 689.38072 271.7
[M+NH4]+ 708.42182 265.1
[M+K]+ 729.35116 259.9
[M+H-H2O]+ 673.38526 256.5
[M+HCOO]- 735.38620 276.9
[M+CH3COO]- 749.40185 277.9
[M+Na-2H]- 711.36267 260.5
[M]+ 690.38745 272.4
[M]- 690.38855 272.4
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