PubChemLite - Xk234 (C27H34N2O3)

Structural Information

Molecular Formula

SMILES

C1CC1CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3CC3)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5

InChI

InChI=1S/C27H34N2O3/c30-25-23(15-19-7-3-1-4-8-19)28(17-21-11-12-21)27(32)29(18-22-13-14-22)24(26(25)31)16-20-9-5-2-6-10-20/h1-10,21-26,30-31H,11-18H2/t23-,24-,25+,26+/m1/s1

InChIKey

YMTOUOZOBVYCFQ-XPGKHFPBSA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(cyclopropylmethyl)-5,6-dihydroxy-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	200.0
[M+Na]+	457.24618	202.6
[M-H]-	433.24968	208.5
[M+NH4]+	452.29078	196.2
[M+K]+	473.22012	201.5
[M+H-H2O]+	417.25422	191.7
[M+HCOO]-	479.25516	211.4
[M+CH3COO]-	493.27081	204.0
[M+Na-2H]-	455.23163	195.5
[M]+	434.25641	198.3
[M]-	434.25751	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.26424

200.0

[M+Na]+

457.24618

202.6

[M-H]-

433.24968

208.5

[M+NH4]+

452.29078

196.2

[M+K]+

473.22012

201.5

[M+H-H2O]+

417.25422

191.7

[M+HCOO]-

479.25516

211.4

[M+CH3COO]-

493.27081

204.0

[M+Na-2H]-

455.23163

195.5

[M]+

434.25641

198.3

[M]-

434.25751

198.3

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

Xk234

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe