PubChemLite - Rubrolone (C23H23NO8)

Structural Information

Molecular Formula

SMILES

CCCC1=NC(=CC2=C1C(=O)C3=CC(=O)C4=C(C(=C32)O)OC5C4(C(C(C(O5)C)O)O)O)C

InChI

InChI=1S/C23H23NO8/c1-4-5-12-15-10(6-8(2)24-12)14-11(18(15)27)7-13(25)16-20(19(14)28)32-22-23(16,30)21(29)17(26)9(3)31-22/h6-7,9,17,21-22,26,28-30H,4-5H2,1-3H3

InChIKey

FSBWLHLWIYLPKF-UHFFFAOYSA-N

Compound name

2,15,16,17-tetrahydroxy-6,18-dimethyl-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),2,4(9),5,7,11-hexaene-10,13-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]+	442.14964	204.3
[M+Na]+	464.13158	214.4
[M-H]-	440.13508	209.9
[M+NH4]+	459.17618	217.1
[M+K]+	480.10552	214.4
[M+H-H2O]+	424.13962	201.4
[M+HCOO]-	486.14056	212.0
[M+CH3COO]-	500.15621	213.0
[M+Na-2H]-	462.11703	202.9
[M]+	441.14181	207.9
[M]-	441.14291	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.14964

204.3

[M+Na]+

464.13158

214.4

[M-H]-

440.13508

209.9

[M+NH4]+

459.17618

217.1

[M+K]+

480.10552

214.4

[M+H-H2O]+

424.13962

201.4

[M+HCOO]-

486.14056

212.0

[M+CH3COO]-

500.15621

213.0

[M+Na-2H]-

462.11703

202.9

[M]+

441.14181

207.9

[M]-

441.14291

207.9

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

Rubrolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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