CID 514776

Schembl14602681

Structural Information

Molecular Formula
C34H39N3O5
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C3CCC(N2C(=O)[C@H]([C@H](CC4=CC=CC=C4)NC(=O)C5=C(C(=CC=C5)O)C)O)CC3
InChI
InChI=1S/C34H39N3O5/c1-21-9-6-7-12-25(21)20-35-33(41)30-24-15-17-26(18-16-24)37(30)34(42)31(39)28(19-23-10-4-3-5-11-23)36-32(40)27-13-8-14-29(38)22(27)2/h3-14,24,26,28,30-31,38-39H,15-20H2,1-2H3,(H,35,41)(H,36,40)/t24?,26?,28-,30-,31-/m0/s1
InChIKey
RUDHBEBGGMBBKO-TZJBNTBHSA-N
Compound name
(3S)-2-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-2-azabicyclo[2.2.2]octane-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

569.289 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.29628 228.9
[M+Na]+ 592.27822 223.8
[M-H]- 568.28172 228.2
[M+NH4]+ 587.32282 231.9
[M+K]+ 608.25216 221.2
[M+H-H2O]+ 552.28626 218.4
[M+HCOO]- 614.28720 229.9
[M+CH3COO]- 628.30285 229.3
[M+Na-2H]- 590.26367 229.2
[M]+ 569.28845 227.4
[M]- 569.28955 227.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe