CID 5327540

Chembl265514

Structural Information

Molecular Formula
C35H42N2O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](C/C=C/C2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C35H42N2O5/c1-35(2,3)42-34(41)36-29(21-25-15-8-5-9-16-25)30(38)23-27(19-12-17-24-13-6-4-7-14-24)33(40)37-32-28-20-11-10-18-26(28)22-31(32)39/h4-18,20,27,29-32,38-39H,19,21-23H2,1-3H3,(H,36,41)(H,37,40)/b17-12+/t27-,29+,30+,31-,32+/m1/s1
InChIKey
MFSVHROQWVRSOF-DNEWMCERSA-N
Compound name
tert-butyl N-[(E,2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

570.3094 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.31668 240.8
[M+Na]+ 593.29862 237.1
[M-H]- 569.30212 246.1
[M+NH4]+ 588.34322 243.7
[M+K]+ 609.27256 233.2
[M+H-H2O]+ 553.30666 231.2
[M+HCOO]- 615.30760 252.0
[M+CH3COO]- 629.32325 255.4
[M+Na-2H]- 591.28407 235.4
[M]+ 570.30885 239.1
[M]- 570.30995 239.1
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

No patent data available for this compound.