CID 5742969

Chembl4642725

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
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

patents stripe