CID 462783

Sdz pri 053

Structural Information

Molecular Formula
C42H50N4O7
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H](C(=O)N[C@@H]2[C@@H](CC3=CC=CC=C23)O)NCC4=CC=C(C=C4)OC)O)NC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C42H50N4O7/c1-42(2,3)38(46-41(51)53-26-29-15-9-6-10-16-29)40(50)44-33(23-27-13-7-5-8-14-27)37(48)36(43-25-28-19-21-31(52-4)22-20-28)39(49)45-35-32-18-12-11-17-30(32)24-34(35)47/h5-22,33-38,43,47-48H,23-26H2,1-4H3,(H,44,50)(H,45,49)(H,46,51)/t33-,34+,35-,36+,37+,38+/m0/s1
InChIKey
ZVWSWYSIMOZTTG-QVDBQUMVSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

120
Patents

722.3679 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.37518 262.2
[M+Na]+ 745.35712 253.5
[M-H]- 721.36062 269.8
[M+NH4]+ 740.40172 257.3
[M+K]+ 761.33106 254.4
[M+H-H2O]+ 705.36516 251.2
[M+HCOO]- 767.36610 272.4
[M+CH3COO]- 781.38175 288.9
[M+Na-2H]- 743.34257 257.5
[M]+ 722.36735 261.0
[M]- 722.36845 261.0
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