PubChemLite - Ivl 745 (C31H36N4O8)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NC(=O)NC2=C(C=C(C=C2)CC(=O)NCC(=O)N(CCC(=O)O)CC3=CC(=C(C=C3)OC)OC)OC

InChI

InChI=1S/C31H36N4O8/c1-20-7-5-6-8-23(20)33-31(40)34-24-11-9-21(15-26(24)42-3)17-28(36)32-18-29(37)35(14-13-30(38)39)19-22-10-12-25(41-2)27(16-22)43-4/h5-12,15-16H,13-14,17-19H2,1-4H3,(H,32,36)(H,38,39)(H2,33,34,40)

InChIKey

WZFRNNCNGXELDE-UHFFFAOYSA-N

Compound name

3-[(3,4-dimethoxyphenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid

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]+	593.26058	242.4
[M+Na]+	615.24252	248.6
[M+NH4]+	610.28712	242.6
[M+K]+	631.21646	245.4
[M-H]-	591.24602	245.9
[M+Na-2H]-	613.22797	245.9
[M]+	592.25275	243.4
[M]-	592.25385	243.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.26058

242.4

[M+Na]+

615.24252

248.6

[M+NH4]+

610.28712

242.6

[M+K]+

631.21646

245.4

[M-H]-

591.24602

245.9

[M+Na-2H]-

613.22797

245.9

[M]+

592.25275

243.4

[M]-

592.25385

243.4

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

Ivl 745

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe