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

literature stripe

Patent stripe

patents stripe