CID 5480788

181868-99-5

Structural Information

Molecular Formula
C27H29NO4
SMILES
C1[C@H](C(C2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)C[C@@H](CC4=CC=CC=C4O)O)O
InChI
InChI=1S/C27H29NO4/c29-22(15-20-11-5-7-13-24(20)30)16-21(14-18-8-2-1-3-9-18)27(32)28-26-23-12-6-4-10-19(23)17-25(26)31/h1-13,21-22,25-26,29-31H,14-17H2,(H,28,32)/t21-,22-,25-,26?/m1/s1
InChIKey
FYCAMGQPDONZNG-UJDCLUHESA-N
Compound name
(2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-hydroxyphenyl)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.20966 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.21694 204.3
[M+Na]+ 454.19888 205.6
[M-H]- 430.20238 209.9
[M+NH4]+ 449.24348 213.2
[M+K]+ 470.17282 199.9
[M+H-H2O]+ 414.20692 195.5
[M+HCOO]- 476.20786 218.8
[M+CH3COO]- 490.22351 225.8
[M+Na-2H]- 452.18433 201.4
[M]+ 431.20911 201.3
[M]- 431.21021 201.3
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

No patent data available for this compound.