CID 465488

Chembl98826

Structural Information

Molecular Formula
C35H32N4O7
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC4=C(C=C3)NC(=O)O4)CC5=CC6=C(C=C5)NC(=O)O6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C35H32N4O7/c40-31-27(15-21-7-3-1-4-8-21)38(19-23-11-13-25-29(17-23)45-33(42)36-25)35(44)39(28(32(31)41)16-22-9-5-2-6-10-22)20-24-12-14-26-30(18-24)46-34(43)37-26/h1-14,17-18,27-28,31-32,40-41H,15-16,19-20H2,(H,36,42)(H,37,43)/t27-,28-,31+,32+/m1/s1
InChIKey
FZVFAVNAEOSRRU-CKROWEISSA-N
Compound name
6-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1,3-diazepan-1-yl]methyl]-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.2271 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.23438 251.9
[M+Na]+ 643.21632 259.3
[M-H]- 619.21982 264.1
[M+NH4]+ 638.26092 248.4
[M+K]+ 659.19026 257.8
[M+H-H2O]+ 603.22436 240.5
[M+HCOO]- 665.22530 259.9
[M+CH3COO]- 679.24095 256.0
[M+Na-2H]- 641.20177 245.6
[M]+ 620.22655 252.3
[M]- 620.22765 252.3
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.