PubChemLite - 4424-87-7 (C28H14N2O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(N2)C4=C(C=C3)C(=O)C5=C(C4=O)C=CC6=C5NC7=CC=CC=C7C6=O

InChI

InChI=1S/C28H14N2O4/c31-25-13-5-1-3-7-19(13)29-23-17(25)11-9-15-21(23)27(33)16-10-12-18-24(22(16)28(15)34)30-20-8-4-2-6-14(20)26(18)32/h1-12H,(H,29,31)(H,30,32)

InChIKey

KLCBMAACUWYFIZ-UHFFFAOYSA-N

Compound name

5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-2,12,17,27-tetrone

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]+	443.10265	204.0
[M+Na]+	465.08459	216.8
[M-H]-	441.08809	208.9
[M+NH4]+	460.12919	214.1
[M+K]+	481.05853	207.0
[M+H-H2O]+	425.09263	190.4
[M+HCOO]-	487.09357	215.1
[M+CH3COO]-	501.10922	211.9
[M+Na-2H]-	463.07004	212.6
[M]+	442.09482	206.2
[M]-	442.09592	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.10265

204.0

[M+Na]+

465.08459

216.8

[M-H]-

441.08809

208.9

[M+NH4]+

460.12919

214.1

[M+K]+

481.05853

207.0

[M+H-H2O]+

425.09263

190.4

[M+HCOO]-

487.09357

215.1

[M+CH3COO]-

501.10922

211.9

[M+Na-2H]-

463.07004

212.6

[M]+

442.09482

206.2

[M]-

442.09592

206.2

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

4424-87-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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