CID 471251

Chembl333407

Structural Information

Molecular Formula
C37H42N4O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3NC(=O)OCC4=CC=CC=N4)O)O
InChI
InChI=1S/C37H42N4O7/c1-37(2,3)48-36(46)41-31(23-26-16-8-5-9-17-26)33(43)32(42)30(22-25-14-6-4-7-15-25)39-34(44)28-19-10-11-20-29(28)40-35(45)47-24-27-18-12-13-21-38-27/h4-21,30-33,42-43H,22-24H2,1-3H3,(H,39,44)(H,40,45)(H,41,46)/t30-,31-,32+,33-/m0/s1
InChIKey
LUPHHMLWZFHILP-SSNHPIBPSA-N
Compound name
tert-butyl N-[(2S,3S,4R,5S)-3,4-dihydroxy-1,6-diphenyl-5-[[2-(pyridin-2-ylmethoxycarbonylamino)benzoyl]amino]hexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

654.30536 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.31264 249.1
[M+Na]+ 677.29458 242.3
[M-H]- 653.29808 255.0
[M+NH4]+ 672.33918 243.0
[M+K]+ 693.26852 242.1
[M+H-H2O]+ 637.30262 236.2
[M+HCOO]- 699.30356 259.9
[M+CH3COO]- 713.31921 271.2
[M+Na-2H]- 675.28003 246.9
[M]+ 654.30481 248.0
[M]- 654.30591 248.0
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.