CID 469347

(4r,5s,6s,7r)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(4-nitrophenyl)methyl]-1,3-diazepan-2-one

Structural Information

Molecular Formula
C33H32N4O7
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=C(C=C3)[N+](=O)[O-])CC4=CC=C(C=C4)[N+](=O)[O-])CC5=CC=CC=C5)O)O
InChI
InChI=1S/C33H32N4O7/c38-31-29(19-23-7-3-1-4-8-23)34(21-25-11-15-27(16-12-25)36(41)42)33(40)35(22-26-13-17-28(18-14-26)37(43)44)30(32(31)39)20-24-9-5-2-6-10-24/h1-18,29-32,38-39H,19-22H2/t29-,30-,31+,32+/m1/s1
InChIKey
JCWGHTCTGWEHIZ-ZRTHHSRSSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(4-nitrophenyl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

596.2271 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.23438 253.8
[M+Na]+ 619.21632 251.2
[M-H]- 595.21982 263.4
[M+NH4]+ 614.26092 248.9
[M+K]+ 635.19026 243.8
[M+H-H2O]+ 579.22436 247.0
[M+HCOO]- 641.22530 265.4
[M+CH3COO]- 655.24095 243.5
[M+Na-2H]- 617.20177 253.6
[M]+ 596.22655 244.4
[M]- 596.22765 244.4
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.