CID 5464037

138483-63-3

Structural Information

Molecular Formula
C39H51N3O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)OCCN3CCOCC3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C39H51N3O7/c1-39(2,3)49-38(46)40-33(24-27-9-5-4-6-10-27)34(43)26-30(37(45)41-36-32-12-8-7-11-29(32)25-35(36)44)23-28-13-15-31(16-14-28)48-22-19-42-17-20-47-21-18-42/h4-16,30,33-36,43-44H,17-26H2,1-3H3,(H,40,46)(H,41,45)/t30-,33+,34+,35-,36+/m1/s1
InChIKey
IYLCQJSWFWQHCD-AIIVFDHXSA-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-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

20
Patents

673.3727 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.37998 256.5
[M+Na]+ 696.36192 248.9
[M-H]- 672.36542 263.0
[M+NH4]+ 691.40652 251.6
[M+K]+ 712.33586 248.5
[M+H-H2O]+ 656.36996 245.1
[M+HCOO]- 718.37090 261.1
[M+CH3COO]- 732.38655 274.2
[M+Na-2H]- 694.34737 250.4
[M]+ 673.37215 254.4
[M]- 673.37325 254.4
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