PubChemLite - Bdbm1092 (C35H40N4O2)

Structural Information

Molecular Formula

SMILES

CNC1=CC=CC(=C1)CN2[C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)NC)CC4=CC=CC=C4)O)CCC5=CC=CC=C5

InChI

InChI=1S/C35H40N4O2/c1-36-30-17-9-15-28(21-30)24-38-32(20-19-26-11-5-3-6-12-26)34(40)33(23-27-13-7-4-8-14-27)39(35(38)41)25-29-16-10-18-31(22-29)37-2/h3-18,21-22,32-34,36-37,40H,19-20,23-25H2,1-2H3/t32-,33-,34-/m1/s1

InChIKey

ZCFIQBOFDHNLOI-CKOYEXALSA-N

Compound name

(4R,5R,6R)-4-benzyl-5-hydroxy-1,3-bis[[3-(methylamino)phenyl]methyl]-6-(2-phenylethyl)-1,3-diazinan-2-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	549.32238	240.2
[M+Na]+	571.30432	241.8
[M-H]-	547.30782	249.8
[M+NH4]+	566.34892	239.6
[M+K]+	587.27826	232.4
[M+H-H2O]+	531.31236	224.5
[M+HCOO]-	593.31330	254.3
[M+CH3COO]-	607.32895	243.6
[M+Na-2H]-	569.28977	237.5
[M]+	548.31455	236.2
[M]-	548.31565	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.32238

240.2

[M+Na]+

571.30432

241.8

[M-H]-

547.30782

249.8

[M+NH4]+

566.34892

239.6

[M+K]+

587.27826

232.4

[M+H-H2O]+

531.31236

224.5

[M+HCOO]-

593.31330

254.3

[M+CH3COO]-

607.32895

243.6

[M+Na-2H]-

569.28977

237.5

[M]+

548.31455

236.2

[M]-

548.31565

236.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Bdbm1092

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe