PubChemLite - Baculiferin k (C32H23NO9)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CCN2C3=C(C4=CC(=O)C(=O)C=C4C(=C3C5=CC(=C(C=C5)O)O)O)C(=C2O)C6=CC(=C(C=C6)O)O)O

InChI

InChI=1S/C32H23NO9/c34-18-5-1-15(2-6-18)9-10-33-30-28(17-4-8-22(36)24(38)12-17)31(41)20-14-26(40)25(39)13-19(20)29(30)27(32(33)42)16-3-7-21(35)23(37)11-16/h1-8,11-14,34-38,41-42H,9-10H2

InChIKey

YAJWUTJOZYNEEW-UHFFFAOYSA-N

Compound name

1,4-bis(3,4-dihydroxyphenyl)-2,5-dihydroxy-3-[2-(4-hydroxyphenyl)ethyl]benzo[e]indole-7,8-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]+	566.14455	234.5
[M+Na]+	588.12649	243.4
[M-H]-	564.12999	242.0
[M+NH4]+	583.17109	236.1
[M+K]+	604.10043	238.3
[M+H-H2O]+	548.13453	224.0
[M+HCOO]-	610.13547	244.9
[M+CH3COO]-	624.15112	240.1
[M+Na-2H]-	586.11194	231.1
[M]+	565.13672	238.6
[M]-	565.13782	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.14455

234.5

[M+Na]+

588.12649

243.4

[M-H]-

564.12999

242.0

[M+NH4]+

583.17109

236.1

[M+K]+

604.10043

238.3

[M+H-H2O]+

548.13453

224.0

[M+HCOO]-

610.13547

244.9

[M+CH3COO]-

624.15112

240.1

[M+Na-2H]-

586.11194

231.1

[M]+

565.13672

238.6

[M]-

565.13782

238.6

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

Baculiferin k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe