CID 5480786

181869-12-5

Structural Information

Molecular Formula
C32H38N2O4
SMILES
CC(C)(C)NC(=O)C1=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/C32H38N2O4/c1-32(2,3)34-31(38)27-16-10-8-13-22(27)18-25(35)19-24(17-21-11-5-4-6-12-21)30(37)33-29-26-15-9-7-14-23(26)20-28(29)36/h4-16,24-25,28-29,35-36H,17-20H2,1-3H3,(H,33,37)(H,34,38)/t24-,25-,28-,29?/m1/s1
InChIKey
LPKGCGBFBIWEQP-JNORUNBXSA-N
Compound name
2-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.28314 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.29042 227.0
[M+Na]+ 537.27236 225.9
[M-H]- 513.27586 233.3
[M+NH4]+ 532.31696 232.8
[M+K]+ 553.24630 221.4
[M+H-H2O]+ 497.28040 218.0
[M+HCOO]- 559.28134 239.9
[M+CH3COO]- 573.29699 247.1
[M+Na-2H]- 535.25781 223.2
[M]+ 514.28259 225.0
[M]- 514.28369 225.0
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.