CID 5479512

L-738,891

Structural Information

Molecular Formula
C37H46F2N4O4
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=C(C=C(C=C5)F)F
InChI
InChI=1S/C37H46F2N4O4/c1-37(2,3)41-36(47)32-23-42(21-26-13-14-28(38)20-31(26)39)15-16-43(32)22-29(44)18-27(17-24-9-5-4-6-10-24)35(46)40-34-30-12-8-7-11-25(30)19-33(34)45/h4-14,20,27,29,32-34,44-45H,15-19,21-23H2,1-3H3,(H,40,46)(H,41,47)/t27-,29+,32+,33-,34+/m1/s1
InChIKey
MXIJGNJMISLFIE-OUHNBOTBSA-N
Compound name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(2,4-difluorophenyl)methyl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

648.3487 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.35598 255.0
[M+Na]+ 671.33792 252.2
[M-H]- 647.34142 258.5
[M+NH4]+ 666.38252 252.3
[M+K]+ 687.31186 246.4
[M+H-H2O]+ 631.34596 241.9
[M+HCOO]- 693.34690 258.3
[M+CH3COO]- 707.36255 272.9
[M+Na-2H]- 669.32337 246.2
[M]+ 648.34815 248.3
[M]- 648.34925 248.3
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.