CID 6531265

(4r,5s,6s,7r)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-[(e)-n-hydroxy-c-(trifluoromethyl)carbonimidoyl]phenyl]methyl]-1,3-diazepan-2-one

Structural Information

Molecular Formula
C37H34F6N4O5
SMILES
C1=CC=C(C=C1)C[C@H]2N(C(=O)N([C@@H]([C@@H]([C@H]2O)O)CC3=CC=CC=C3)CC4=CC(=CC=C4)/C(=N\O)/C(F)(F)F)CC5=CC(=CC=C5)/C(=N\O)/C(F)(F)F
InChI
InChI=1S/C37H34F6N4O5/c38-36(39,40)33(44-51)27-15-7-13-25(17-27)21-46-29(19-23-9-3-1-4-10-23)31(48)32(49)30(20-24-11-5-2-6-12-24)47(35(46)50)22-26-14-8-16-28(18-26)34(45-52)37(41,42)43/h1-18,29-32,48-49,51-52H,19-22H2/b44-33+,45-34+/t29-,30-,31+,32+/m1/s1
InChIKey
VMHNWYHERNJNMZ-AOVAHBMISA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

728.24335 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.25063 265.1
[M+Na]+ 751.23257 266.4
[M-H]- 727.23607 268.3
[M+NH4]+ 746.27717 257.5
[M+K]+ 767.20651 266.2
[M+H-H2O]+ 711.24061 247.7
[M+HCOO]- 773.24155 267.5
[M+CH3COO]- 787.25720 278.7
[M+Na-2H]- 749.21802 259.3
[M]+ 728.24280 253.5
[M]- 728.24390 253.5
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

No patent data available for this compound.