CID 57339460

Unii-0jd3p48m9v

Structural Information

Molecular Formula
C42H52N8O8
SMILES
CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CC7(CN6C(=O)[C@H](C(C)C)NC(=O)OC)OCCO7)NC(=O)OC
InChI
InChI=1S/C42H52N8O8/c1-24(2)34(47-40(53)55-5)38(51)49-17-7-8-32(49)36-43-21-30(45-36)28-13-9-26(10-14-28)27-11-15-29(16-12-27)31-22-44-37(46-31)33-20-42(57-18-19-58-42)23-50(33)39(52)35(25(3)4)48-41(54)56-6/h9-16,21-22,24-25,32-35H,7-8,17-20,23H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t32-,33-,34-,35-/m0/s1
InChIKey
YMCAVGXTSCNFDE-BBACVFHCSA-N
Compound name
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

302
Patents

796.3908 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.39808 266.8
[M+Na]+ 819.38002 274.0
[M+NH4]+ 814.42462 271.3
[M+K]+ 835.35396 271.5
[M-H]- 795.38352 266.5
[M+Na-2H]- 817.36547 269.4
[M]+ 796.39025 270.0
[M]- 796.39135 270.0
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