CID 463356

Chembl313008

Structural Information

Molecular Formula
C25H26N2O3
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/C25H26N2O3/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/h1-2,5-14,21-24,28-29H,15-18H2/t21-,22-,23+,24+/m1/s1
InChIKey
HWOINVSGNIWHKK-LWSSLDFYSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(prop-2-ynyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

402.19434 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.20162 191.8
[M+Na]+ 425.18356 199.3
[M-H]- 401.18706 192.6
[M+NH4]+ 420.22816 195.3
[M+K]+ 441.15750 193.7
[M+H-H2O]+ 385.19160 175.2
[M+HCOO]- 447.19254 194.1
[M+CH3COO]- 461.20819 194.4
[M+Na-2H]- 423.16901 186.9
[M]+ 402.19379 179.7
[M]- 402.19489 179.7
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