PubChemLite - Bisisodiospyrin (C44H26O12)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1C3=C4C(=O)C=CC(=O)C4=C(C=C3C)O)O)C(=O)C(=CC2=O)C5=CC(=O)C6=C(C5=O)C(=C(C(=C6)C)C7=C8C(=O)C=CC(=O)C8=C(C=C7C)O)O

InChI

InChI=1S/C44H26O12/c1-15-9-21-27(49)13-19(41(53)35(21)43(55)33(15)31-17(3)11-29(51)37-23(45)5-7-25(47)39(31)37)20-14-28(50)22-10-16(2)34(44(56)36(22)42(20)54)32-18(4)12-30(52)38-24(46)6-8-26(48)40(32)38/h5-14,51-52,55-56H,1-4H3

InChIKey

HIBRRCAYIWFCBY-UHFFFAOYSA-N

Compound name

8-hydroxy-2-[8-hydroxy-7-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]-7-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-6-methylnaphthalene-1,4-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]+	747.14974	261.4
[M+Na]+	769.13168	263.9
[M+NH4]+	764.17628	263.1
[M+K]+	785.10562	269.2
[M-H]-	745.13518	258.8
[M+Na-2H]-	767.11713	282.1
[M]+	746.14191	261.6
[M]-	746.14301	261.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

747.14974

261.4

[M+Na]+

769.13168

263.9

[M+NH4]+

764.17628

263.1

[M+K]+

785.10562

269.2

[M-H]-

745.13518

258.8

[M+Na-2H]-

767.11713

282.1

[M]+

746.14191

261.6

[M]-

746.14301

261.6

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

Bisisodiospyrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe