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

literature stripe

Patent stripe

patents stripe