PubChemLite - 73545-20-7 (C28H18N2O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(C3=C4C(=NC5=C6C(C7=CC=CC=C7C(=C6C=CC5=N4)O)O)C=CC3=C2O)O

InChI

InChI=1S/C28H18N2O4/c31-25-13-5-1-3-7-15(13)27(33)21-17(25)9-11-19-23(21)29-20-12-10-18-22(24(20)30-19)28(34)16-8-4-2-6-14(16)26(18)32/h1-12,27-28,31-34H

InChIKey

VGLPOZUMOIZVRX-UHFFFAOYSA-N

Compound name

2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3,6,8,10,12,14,16,18,21,23,25,27,29-tetradecaene-5,12,20,27-tetrol

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]+	447.13393	204.6
[M+Na]+	469.11587	215.7
[M-H]-	445.11937	207.1
[M+NH4]+	464.16047	213.7
[M+K]+	485.08981	207.0
[M+H-H2O]+	429.12391	192.0
[M+HCOO]-	491.12485	212.4
[M+CH3COO]-	505.14050	211.4
[M+Na-2H]-	467.10132	213.1
[M]+	446.12610	206.6
[M]-	446.12720	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.13393

204.6

[M+Na]+

469.11587

215.7

[M-H]-

445.11937

207.1

[M+NH4]+

464.16047

213.7

[M+K]+

485.08981

207.0

[M+H-H2O]+

429.12391

192.0

[M+HCOO]-

491.12485

212.4

[M+CH3COO]-

505.14050

211.4

[M+Na-2H]-

467.10132

213.1

[M]+

446.12610

206.6

[M]-

446.12720

206.6

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

73545-20-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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