CID 6474325

Sb-206135

Structural Information

Molecular Formula
C32H43N5O4
SMILES
CC(C)[C@@H](C1=NC=NN1)NC(=O)[C@H](C/C=C/C2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C32H43N5O4/c1-22(2)28(29-33-21-34-37-29)36-30(39)25(18-12-17-23-13-8-6-9-14-23)20-27(38)26(19-24-15-10-7-11-16-24)35-31(40)41-32(3,4)5/h6-17,21-22,25-28,38H,18-20H2,1-5H3,(H,35,40)(H,36,39)(H,33,34,37)/b17-12+/t25-,26+,27+,28+/m1/s1
InChIKey
YNTGARGMDZIQPI-IPARBDFASA-N
Compound name
tert-butyl N-[(E,2S,3S,5R)-3-hydroxy-5-[[(1S)-2-methyl-1-(1H-1,2,4-triazol-5-yl)propyl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

561.3315 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.33878 236.0
[M+Na]+ 584.32072 231.4
[M-H]- 560.32422 237.6
[M+NH4]+ 579.36532 234.3
[M+K]+ 600.29466 228.0
[M+H-H2O]+ 544.32876 224.7
[M+HCOO]- 606.32970 244.6
[M+CH3COO]- 620.34535 252.9
[M+Na-2H]- 582.30617 230.5
[M]+ 561.33095 234.4
[M]- 561.33205 234.4
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

No patent data available for this compound.