CID 3013173

Ditert-butyl hydroxy(isobutyl)[?]dicarboxylate

Structural Information

Molecular Formula
C34H41N3O5
SMILES
CC(C)C[C@H]1C2(C3=C(CN1CC4=C2C5=CC=CC=C5N4C(=O)OC(C)(C)C)N(C6=CC=CC=C63)C(=O)OC(C)(C)C)O
InChI
InChI=1S/C34H41N3O5/c1-20(2)17-27-34(40)28-21-13-9-11-15-23(21)36(30(38)41-32(3,4)5)25(28)18-35(27)19-26-29(34)22-14-10-12-16-24(22)37(26)31(39)42-33(6,7)8/h9-16,20,27,40H,17-19H2,1-8H3/t27-/m0/s1
InChIKey
LHWHQLDHBALDCV-MHZLTWQESA-N
Compound name
ditert-butyl (23S)-1-hydroxy-23-(2-methylpropyl)-9,12,15-triazahexacyclo[10.10.1.02,10.03,8.014,22.016,21]tricosa-2(10),3,5,7,14(22),16,18,20-octaene-9,15-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.3046 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.31188 249.3
[M+Na]+ 594.29382 255.2
[M-H]- 570.29732 251.0
[M+NH4]+ 589.33842 259.5
[M+K]+ 610.26776 251.0
[M+H-H2O]+ 554.30186 241.5
[M+HCOO]- 616.30280 251.8
[M+CH3COO]- 630.31845 256.7
[M+Na-2H]- 592.27927 248.6
[M]+ 571.30405 257.5
[M]- 571.30515 257.5
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.