PubChemLite - Dtxsid70886671 (C27H22N4O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1)C2=CC=C(C=C2)C(=O)O)C=CC=CC=C3C(=NN(C3=O)C4=CC=C(C=C4)C(=O)O)C

InChI

InChI=1S/C27H22N4O6/c1-16-22(24(32)30(28-16)20-12-8-18(9-13-20)26(34)35)6-4-3-5-7-23-17(2)29-31(25(23)33)21-14-10-19(11-15-21)27(36)37/h3-15,28H,1-2H3,(H,34,35)(H,36,37)

InChIKey

NBEUSCGCFAKPOW-UHFFFAOYSA-N

Compound name

4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]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]+	499.16121	218.5
[M+Na]+	521.14315	225.8
[M-H]-	497.14665	224.4
[M+NH4]+	516.18775	221.0
[M+K]+	537.11709	217.6
[M+H-H2O]+	481.15119	208.5
[M+HCOO]-	543.15213	231.4
[M+CH3COO]-	557.16778	235.1
[M+Na-2H]-	519.12860	209.5
[M]+	498.15338	218.8
[M]-	498.15448	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.16121

218.5

[M+Na]+

521.14315

225.8

[M-H]-

497.14665

224.4

[M+NH4]+

516.18775

221.0

[M+K]+

537.11709

217.6

[M+H-H2O]+

481.15119

208.5

[M+HCOO]-

543.15213

231.4

[M+CH3COO]-

557.16778

235.1

[M+Na-2H]-

519.12860

209.5

[M]+

498.15338

218.8

[M]-

498.15448

218.8

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

Dtxsid70886671

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe