CID 5742968

Chembl4646951

Structural Information

Molecular Formula
C35H42N2O7
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O
InChI
InChI=1S/C35H42N2O7/c1-23-10-9-11-24(2)33(23)42-22-32(39)36-27(18-25-12-5-3-6-13-25)20-30(38)29(19-26-14-7-4-8-15-26)37-35(40)44-31-21-43-34-28(31)16-17-41-34/h3-15,27-31,34,38H,16-22H2,1-2H3,(H,36,39)(H,37,40)/t27-,28-,29-,30-,31-,34+/m0/s1
InChIKey
QNMCBWIGCQHDEC-SPRQWYLLSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

602.2992 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.30648 245.0
[M+Na]+ 625.28842 240.6
[M-H]- 601.29192 256.3
[M+NH4]+ 620.33302 245.8
[M+K]+ 641.26236 241.0
[M+H-H2O]+ 585.29646 235.8
[M+HCOO]- 647.29740 256.6
[M+CH3COO]- 661.31305 262.1
[M+Na-2H]- 623.27387 237.3
[M]+ 602.29865 246.4
[M]- 602.29975 246.4
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

No patent data available for this compound.