CID 15953899

Schembl7335809

Structural Information

Molecular Formula
C41H53N3O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC=CC2=CC=C(C=C2)OCCN3CCOCC3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C41H53N3O7/c1-41(2,3)51-40(48)42-35(26-30-10-5-4-6-11-30)36(45)28-32(39(47)43-38-34-15-8-7-13-31(34)27-37(38)46)14-9-12-29-16-18-33(19-17-29)50-25-22-44-20-23-49-24-21-44/h4-13,15-19,32,35-38,45-46H,14,20-28H2,1-3H3,(H,42,48)(H,43,47)/t32-,35+,36+,37-,38+/m1/s1
InChIKey
LFMOWWPBEJHAQR-MKWZCKROSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-[4-(2-morpholin-4-ylethoxy)phenyl]-1-phenyloct-7-en-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

699.38837 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.39565 264.1
[M+Na]+ 722.37759 256.0
[M-H]- 698.38109 270.2
[M+NH4]+ 717.42219 258.1
[M+K]+ 738.35153 254.7
[M+H-H2O]+ 682.38563 252.5
[M+HCOO]- 744.38657 268.2
[M+CH3COO]- 758.40222 278.5
[M+Na-2H]- 720.36304 257.2
[M]+ 699.38782 261.8
[M]- 699.38892 261.8
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