CID 9574858

(1e)-3-[[(4r,5s,6s,7r)-4,7-dibenzyl-5,6-dihydroxy-3-[[3-[(e)-hydroxyiminomethyl]phenyl]methyl]-2-oxo-1,3-diazepan-1-yl]methyl]benzaldehyde oxime

Structural Information

Molecular Formula
C35H36N4O5
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)CC5=CC(=CC=C5)/C=N/O
InChI
InChI=1S/C35H36N4O5/c40-33-31(19-25-9-3-1-4-10-25)38(23-29-15-7-13-27(17-29)21-36-43)35(42)39(24-30-16-8-14-28(18-30)22-37-44)32(34(33)41)20-26-11-5-2-6-12-26/h1-18,21-22,31-34,40-41,43-44H,19-20,23-24H2/b36-21+,37-22+/t31-,32-,33+,34+/m1/s1
InChIKey
ZMQKWUQVVAYQBU-PPOXFBKRSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-[(E)-hydroxyiminomethyl]phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

592.26855 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.27583 253.4
[M+Na]+ 615.25777 254.7
[M-H]- 591.26127 263.5
[M+NH4]+ 610.30237 250.6
[M+K]+ 631.23171 253.7
[M+H-H2O]+ 575.26581 239.0
[M+HCOO]- 637.26675 266.6
[M+CH3COO]- 651.28240 255.9
[M+Na-2H]- 613.24322 249.3
[M]+ 592.26800 248.0
[M]- 592.26910 248.0
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

No patent data available for this compound.