CID 16061448

Zalypsis

Structural Information

Molecular Formula
C37H38F3N3O8
SMILES
CC1=CC2=C([C@@H]3[C@@H]4CC5=C(C(=C6C(=C5[C@@H](N4[C@H]([C@H](C2)N3C)O)CNC(=O)/C=C/C7=CC(=CC=C7)C(F)(F)F)OCO6)C)OC(=O)C)C(=C1OC)O
InChI
InChI=1S/C37H38F3N3O8/c1-17-11-21-13-25-36(47)43-24(30(42(25)4)28(21)31(46)32(17)48-5)14-23-29(35-34(49-16-50-35)18(2)33(23)51-19(3)44)26(43)15-41-27(45)10-9-20-7-6-8-22(12-20)37(38,39)40/h6-12,24-26,30,36,46-47H,13-16H2,1-5H3,(H,41,45)/b10-9+/t24-,25-,26-,30-,36-/m0/s1
InChIKey
VPAHZSUNBOYNQY-DLVGLDQCSA-N
Compound name
[(1R,2S,13R,15S,16S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

26
References

627
Patents

709.2611 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.26838 268.5
[M+Na]+ 732.25032 274.6
[M+NH4]+ 727.29492 268.9
[M+K]+ 748.22426 195.3
[M-H]- 708.25382 267.5
[M+Na-2H]- 730.23577 200.9
[M]+ 709.26055 268.5
[M]- 709.26165 268.5
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