PubChemLite - Schembl13895084 (C26H18N2O7)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=C/C(=O)C2=C(C(=O)N(C2C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC(=C4)C(=O)O)O

InChI

InChI=1S/C26H18N2O7/c29-21(14-9-16-5-2-1-3-6-16)22-23(17-10-12-19(13-11-17)28(34)35)27(25(31)24(22)30)20-8-4-7-18(15-20)26(32)33/h1-15,23,30H,(H,32,33)/b14-9+

InChIKey

KUPOTAGFICRNSR-NTEUORMPSA-N

Compound name

3-[4-hydroxy-2-(4-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-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]+	471.11868	209.5
[M+Na]+	493.10062	212.9
[M-H]-	469.10412	218.8
[M+NH4]+	488.14522	214.0
[M+K]+	509.07456	203.5
[M+H-H2O]+	453.10866	203.3
[M+HCOO]-	515.10960	227.2
[M+CH3COO]-	529.12525	224.9
[M+Na-2H]-	491.08607	208.0
[M]+	470.11085	207.0
[M]-	470.11195	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.11868

209.5

[M+Na]+

493.10062

212.9

[M-H]-

469.10412

218.8

[M+NH4]+

488.14522

214.0

[M+K]+

509.07456

203.5

[M+H-H2O]+

453.10866

203.3

[M+HCOO]-

515.10960

227.2

[M+CH3COO]-

529.12525

224.9

[M+Na-2H]-

491.08607

208.0

[M]+

470.11085

207.0

[M]-

470.11195

207.0

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

Schembl13895084

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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