CID 5459358

2-ethoxyethyl (2s,3s)-4-((s)-2-benzyl-3-oxo-4-((3ar,8r,8as)-2-oxo-3,3a,8,8a-tetrahydro-2h-indeno[1,2-d]oxazol-8-yl)-2,3-dihydro-1h-pyrrol-2-yl)-3-hydroxy-1-phenylbutan-2-ylcarbamate

Structural Information

Molecular Formula
C36H39N3O7
SMILES
CCOCCOC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@]2(C(=O)C(=CN2)[C@@H]3[C@H]4[C@@H](C5=CC=CC=C35)NC(=O)O4)CC6=CC=CC=C6)O
InChI
InChI=1S/C36H39N3O7/c1-2-44-17-18-45-34(42)38-28(19-23-11-5-3-6-12-23)29(40)21-36(20-24-13-7-4-8-14-24)33(41)27(22-37-36)30-25-15-9-10-16-26(25)31-32(30)46-35(43)39-31/h3-16,22,28-32,37,40H,2,17-21H2,1H3,(H,38,42)(H,39,43)/t28-,29-,30+,31+,32-,36-/m0/s1
InChIKey
CGBRFCVAMLJVEA-ZGURCIGKSA-N
Compound name
2-ethoxyethyl N-[(2S,3S)-4-[(2S)-4-[(3aS,4R,8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-4-yl]-2-benzyl-3-oxo-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

625.2788 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.28608 242.2
[M+Na]+ 648.26802 241.3
[M-H]- 624.27152 250.7
[M+NH4]+ 643.31262 245.1
[M+K]+ 664.24196 238.0
[M+H-H2O]+ 608.27606 233.9
[M+HCOO]- 670.27700 250.7
[M+CH3COO]- 684.29265 245.2
[M+Na-2H]- 646.25347 234.6
[M]+ 625.27825 243.2
[M]- 625.27935 243.2
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.