PubChemLite - 1324-28-3 (C28H12N2O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)N=C5C(=N4)C=CC6=C5C(=O)C7=C(C6=O)C(=CC=C7)O

InChI

InChI=1S/C28H12N2O5/c31-19-7-3-6-14-20(19)27(34)16-9-11-18-24(22(16)28(14)35)30-17-10-8-15-21(23(17)29-18)26(33)13-5-2-1-4-12(13)25(15)32/h1-11,31H

InChIKey

SSBADHCOZRBQOK-UHFFFAOYSA-N

Compound name

10-hydroxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4(13),6(11),7,9,14,16,19(28),21,23,25,29-tridecaene-5,12,20,27-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]+	457.08190	210.2
[M+Na]+	479.06384	225.3
[M-H]-	455.06734	217.3
[M+NH4]+	474.10844	220.4
[M+K]+	495.03778	217.2
[M+H-H2O]+	439.07188	195.8
[M+HCOO]-	501.07282	225.0
[M+CH3COO]-	515.08847	219.4
[M+Na-2H]-	477.04929	220.0
[M]+	456.07407	218.0
[M]-	456.07517	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.08190

210.2

[M+Na]+

479.06384

225.3

[M-H]-

455.06734

217.3

[M+NH4]+

474.10844

220.4

[M+K]+

495.03778

217.2

[M+H-H2O]+

439.07188

195.8

[M+HCOO]-

501.07282

225.0

[M+CH3COO]-

515.08847

219.4

[M+Na-2H]-

477.04929

220.0

[M]+

456.07407

218.0

[M]-

456.07517

218.0

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

1324-28-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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