PubChemLite - [3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-tetrahydropyran-2-yl][?]dione (C27H22N2O8)

Structural Information

Molecular Formula

SMILES

COC1C(OC(C(C1O)O)N2C3=CC=CC=C3C4=C5C(=C6C7=CC=CC=C7NC6=C42)C(=O)OC5=O)CO

InChI

InChI=1S/C27H22N2O8/c1-35-24-15(10-30)36-25(23(32)22(24)31)29-14-9-5-3-7-12(14)17-19-18(26(33)37-27(19)34)16-11-6-2-4-8-13(11)28-20(16)21(17)29/h2-9,15,22-25,28,30-32H,10H2,1H3

InChIKey

YQKBDCBVOSOPEA-UHFFFAOYSA-N

Compound name

3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

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]+	503.14488	210.9
[M+Na]+	525.12682	221.8
[M-H]-	501.13032	219.3
[M+NH4]+	520.17142	220.4
[M+K]+	541.10076	218.5
[M+H-H2O]+	485.13486	206.2
[M+HCOO]-	547.13580	220.3
[M+CH3COO]-	561.15145	219.5
[M+Na-2H]-	523.11227	208.5
[M]+	502.13705	218.9
[M]-	502.13815	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.14488

210.9

[M+Na]+

525.12682

221.8

[M-H]-

501.13032

219.3

[M+NH4]+

520.17142

220.4

[M+K]+

541.10076

218.5

[M+H-H2O]+

485.13486

206.2

[M+HCOO]-

547.13580

220.3

[M+CH3COO]-

561.15145

219.5

[M+Na-2H]-

523.11227

208.5

[M]+

502.13705

218.9

[M]-

502.13815

218.9

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

[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-tetrahydropyran-2-yl][?]dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe