CID 5480793

181869-05-6

Structural Information

Molecular Formula
C29H33NO5
SMILES
COCOC1=CC=CC=C1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)NC3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C29H33NO5/c1-34-19-35-27-14-8-6-12-22(27)16-24(31)17-23(15-20-9-3-2-4-10-20)29(33)30-28-25-13-7-5-11-21(25)18-26(28)32/h2-14,23-24,26,28,31-32H,15-19H2,1H3,(H,30,33)/t23-,24-,26-,28?/m1/s1
InChIKey
GXMYJDJUGLWQHB-PQJAERKNSA-N
Compound name
(2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[2-(methoxymethoxy)phenyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.23587 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.24315 216.1
[M+Na]+ 498.22509 216.6
[M-H]- 474.22859 222.6
[M+NH4]+ 493.26969 223.6
[M+K]+ 514.19903 212.1
[M+H-H2O]+ 458.23313 206.3
[M+HCOO]- 520.23407 231.5
[M+CH3COO]- 534.24972 235.8
[M+Na-2H]- 496.21054 212.7
[M]+ 475.23532 216.8
[M]- 475.23642 216.8
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.