PubChemLite - (4r,5s,6s,7r)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-methylprop-1-enyl)-1,3-diazepan-2-one (C27H34N2O3)

Structural Information

Molecular Formula

SMILES

CC(=CN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)C=C(C)C)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3)C

InChI

InChI=1S/C27H34N2O3/c1-19(2)17-28-23(15-21-11-7-5-8-12-21)25(30)26(31)24(16-22-13-9-6-10-14-22)29(27(28)32)18-20(3)4/h5-14,17-18,23-26,30-31H,15-16H2,1-4H3/t23-,24-,25+,26+/m1/s1

InChIKey

VJBKFAARHJFKHZ-XPGKHFPBSA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-methylprop-1-enyl)-1,3-diazepan-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]+	435.26424	208.2
[M+Na]+	457.24618	210.9
[M-H]-	433.24968	212.9
[M+NH4]+	452.29078	213.4
[M+K]+	473.22012	209.6
[M+H-H2O]+	417.25422	198.3
[M+HCOO]-	479.25516	218.6
[M+CH3COO]-	493.27081	228.8
[M+Na-2H]-	455.23163	201.8
[M]+	434.25641	202.6
[M]-	434.25751	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.26424

208.2

[M+Na]+

457.24618

210.9

[M-H]-

433.24968

212.9

[M+NH4]+

452.29078

213.4

[M+K]+

473.22012

209.6

[M+H-H2O]+

417.25422

198.3

[M+HCOO]-

479.25516

218.6

[M+CH3COO]-

493.27081

228.8

[M+Na-2H]-

455.23163

201.8

[M]+

434.25641

202.6

[M]-

434.25751

202.6

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

(4r,5s,6s,7r)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-methylprop-1-enyl)-1,3-diazepan-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe