PubChemLite - Dmp 777 (C31H40N4O6)

Structural Information

Molecular Formula

SMILES

CCC[C@H](C1=CC2=C(C=C1)OCO2)NC(=O)N3[C@H](C(C3=O)(CC)CC)OC4=CC=C(C=C4)C(=O)N5CCN(CC5)C

InChI

InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)/t24-,29+/m1/s1

InChIKey

ZSDCIRYNTCVTMF-GIGWZHCTSA-N

Compound name

(2S)-N-[(1R)-1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide

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]+	565.30208	239.4
[M+Na]+	587.28402	238.6
[M-H]-	563.28752	247.7
[M+NH4]+	582.32862	233.7
[M+K]+	603.25796	241.0
[M+H-H2O]+	547.29206	222.1
[M+HCOO]-	609.29300	245.3
[M+CH3COO]-	623.30865	258.5
[M+Na-2H]-	585.26947	232.0
[M]+	564.29425	249.2
[M]-	564.29535	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.30208

239.4

[M+Na]+

587.28402

238.6

[M-H]-

563.28752

247.7

[M+NH4]+

582.32862

233.7

[M+K]+

603.25796

241.0

[M+H-H2O]+

547.29206

222.1

[M+HCOO]-

609.29300

245.3

[M+CH3COO]-

623.30865

258.5

[M+Na-2H]-

585.26947

232.0

[M]+

564.29425

249.2

[M]-

564.29535

249.2

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

Dmp 777

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe