CID 5327571

Bdbm1202

Structural Information

Molecular Formula
C38H50N4O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H](C(=O)N[C@@H]2[C@@H](CC3=CC=CC=C23)O)NCC4=CC=C(C=C4)OCCN5CCOCC5)O
InChI
InChI=1S/C38H50N4O7/c1-38(2,3)49-37(46)40-31(23-26-9-5-4-6-10-26)35(44)34(36(45)41-33-30-12-8-7-11-28(30)24-32(33)43)39-25-27-13-15-29(16-14-27)48-22-19-42-17-20-47-21-18-42/h4-16,31-35,39,43-44H,17-25H2,1-3H3,(H,40,46)(H,41,45)/t31-,32+,33-,34+,35+/m0/s1
InChIKey
BWEGTAQVOZUNIS-IVFJIKSYSA-N
Compound name
tert-butyl N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

674.3679 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.37518 252.2
[M+Na]+ 697.35712 244.2
[M-H]- 673.36062 258.9
[M+NH4]+ 692.40172 247.1
[M+K]+ 713.33106 244.5
[M+H-H2O]+ 657.36516 240.9
[M+HCOO]- 719.36610 258.3
[M+CH3COO]- 733.38175 276.9
[M+Na-2H]- 695.34257 248.1
[M]+ 674.36735 249.4
[M]- 674.36845 249.4
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.