PubChemLite - Sb234551 (C34H34N2O9)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=C(C=N1)/C=C(\CC2=CC3=C(C=C2OC)OCO3)/C(=O)O)C4=C(C=C(C=C4)OC)OCC5=CC=CC=C5C(=O)O

InChI

InChI=1S/C34H34N2O9/c1-4-5-12-36-32(27-11-10-25(41-2)16-29(27)43-19-21-8-6-7-9-26(21)34(39)40)24(18-35-36)14-23(33(37)38)13-22-15-30-31(45-20-44-30)17-28(22)42-3/h6-11,14-18H,4-5,12-13,19-20H2,1-3H3,(H,37,38)(H,39,40)/b23-14+

InChIKey

MCHCGWZNXSZKJY-OEAKJJBVSA-N

Compound name

2-[[2-[2-butyl-4-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]pyrazol-3-yl]-5-methoxyphenoxy]methyl]benzoic 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]+	615.23372	245.8
[M+Na]+	637.21566	248.3
[M-H]-	613.21916	256.1
[M+NH4]+	632.26026	244.3
[M+K]+	653.18960	247.6
[M+H-H2O]+	597.22370	235.8
[M+HCOO]-	659.22464	256.6
[M+CH3COO]-	673.24029	259.9
[M+Na-2H]-	635.20111	237.8
[M]+	614.22589	254.9
[M]-	614.22699	254.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.23372

245.8

[M+Na]+

637.21566

248.3

[M-H]-

613.21916

256.1

[M+NH4]+

632.26026

244.3

[M+K]+

653.18960

247.6

[M+H-H2O]+

597.22370

235.8

[M+HCOO]-

659.22464

256.6

[M+CH3COO]-

673.24029

259.9

[M+Na-2H]-

635.20111

237.8

[M]+

614.22589

254.9

[M]-

614.22699

254.9

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

Sb234551

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe