CID 446158

[4-r-(4-alpha,6-beta,7-beta]-hexahydro-5,6-di(hydroxy)-1,3-di(allyl)-4,7-bisphenylmethyl)-2h-1,3-diazepinone

Structural Information

Molecular Formula
C25H30N2O3
SMILES
C=CCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CC=C)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3
InChI
InChI=1S/C25H30N2O3/c1-3-15-26-21(17-19-11-7-5-8-12-19)23(28)24(29)22(27(16-4-2)25(26)30)18-20-13-9-6-10-14-20/h3-14,21-24,28-29H,1-2,15-18H2/t21-,22-,23+,24+/m1/s1
InChIKey
IWJSQELMWLOYSO-LWSSLDFYSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(prop-2-enyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

406.22565 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.23293 202.2
[M+Na]+ 429.21487 206.0
[M-H]- 405.21837 206.8
[M+NH4]+ 424.25947 208.3
[M+K]+ 445.18881 203.6
[M+H-H2O]+ 389.22291 191.9
[M+HCOO]- 451.22385 214.8
[M+CH3COO]- 465.23950 222.8
[M+Na-2H]- 427.20032 198.5
[M]+ 406.22510 197.0
[M]- 406.22620 197.0
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.