83929-67-3 (C33H54N4O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCN(C(CC(=O)O)C(=O)NC1=CC2=C(C=C1)C(=O)NN2)C(=O)C(C)C

InChI

InChI=1S/C33H54N4O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-37(33(42)25(2)3)29(24-30(38)39)32(41)34-26-20-21-27-28(23-26)35-36-31(27)40/h20-21,23,25,29H,4-19,22,24H2,1-3H3,(H,34,41)(H,38,39)(H2,35,36,40)

InChIKey

MLVDGWWNFLFGFG-UHFFFAOYSA-N

Compound name

3-[2-methylpropanoyl(octadecyl)amino]-4-oxo-4-[(3-oxo-1,2-dihydroindazol-6-yl)amino]butanoic 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]+	587.416676	252.1
[M+Na]+	609.398618	248.6
[M-H]-	585.402124	248.5
[M+NH4]+	604.443223	252.8
[M+K]+	625.372558	243.9
[M+H-H2O]+	569.406660	241.6
[M+HCOO]-	631.407601	262.6
[M+CH3COO]-	645.423251	263.0
[M+Na-2H]-	607.384066	242.6
[M]+	586.40885142	258.1
[M]-	586.40994858	258.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.416676

252.1

[M+Na]+

609.398618

248.6

[M-H]-

585.402124

248.5

[M+NH4]+

604.443223

252.8

[M+K]+

625.372558

243.9

[M+H-H2O]+

569.406660

241.6

[M+HCOO]-

631.407601

262.6

[M+CH3COO]-

645.423251

263.0

[M+Na-2H]-

607.384066

242.6

[M]+

586.40885142

258.1

[M]-

586.40994858

258.1

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

83929-67-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe