CID 5464035

126456-36-8

Structural Information

Molecular Formula
C33H40N2O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C33H40N2O5/c1-33(2,3)40-32(39)34-27(19-23-14-8-5-9-15-23)28(36)21-25(18-22-12-6-4-7-13-22)31(38)35-30-26-17-11-10-16-24(26)20-29(30)37/h4-17,25,27-30,36-37H,18-21H2,1-3H3,(H,34,39)(H,35,38)/t25-,27+,28+,29-,30+/m1/s1
InChIKey
ZJBUCZFZQXPYFC-JOFXVPDFSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

5
Patents

544.2937 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.30098 232.7
[M+Na]+ 567.28292 229.6
[M-H]- 543.28642 238.4
[M+NH4]+ 562.32752 236.8
[M+K]+ 583.25686 226.6
[M+H-H2O]+ 527.29096 223.4
[M+HCOO]- 589.29190 244.4
[M+CH3COO]- 603.30755 251.0
[M+Na-2H]- 565.26837 228.4
[M]+ 544.29315 231.3
[M]- 544.29425 231.3
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.