PubChemLite - Bis(5-hydroxynoracronycine) (C38H34N2O8)

Structural Information

Molecular Formula

SMILES

CC1(CC(C2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC=C4O)C)O)C5=C6C(=C7C(=C5O)C(=O)C8=C(N7C)C(=CC=C8)O)C=CC(O6)(C)C)C

InChI

InChI=1S/C38H34N2O8/c1-37(2)14-13-19-31-28(34(45)18-10-8-11-21(41)29(18)39(31)5)35(46)26(36(19)48-37)20-16-38(3,4)47-24-15-23(43)27-32(25(20)24)40(6)30-17(33(27)44)9-7-12-22(30)42/h7-15,20,41-43,46H,16H2,1-6H3

InChIKey

PIZIMOGOEZLCMG-UHFFFAOYSA-N

Compound name

5-(6,11-dihydroxy-3,3,12-trimethyl-7-oxo-1,2-dihydropyrano[2,3-c]acridin-1-yl)-6,11-dihydroxy-3,3,12-trimethylpyrano[2,3-c]acridin-7-one

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]+	647.23878	266.7
[M+Na]+	669.22072	278.8
[M-H]-	645.22422	273.6
[M+NH4]+	664.26532	268.8
[M+K]+	685.19466	276.6
[M+H-H2O]+	629.22876	248.3
[M+HCOO]-	691.22970	266.5
[M+CH3COO]-	705.24535	270.1
[M+Na-2H]-	667.20617	267.3
[M]+	646.23095	274.6
[M]-	646.23205	274.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.23878

266.7

[M+Na]+

669.22072

278.8

[M-H]-

645.22422

273.6

[M+NH4]+

664.26532

268.8

[M+K]+

685.19466

276.6

[M+H-H2O]+

629.22876

248.3

[M+HCOO]-

691.22970

266.5

[M+CH3COO]-

705.24535

270.1

[M+Na-2H]-

667.20617

267.3

[M]+

646.23095

274.6

[M]-

646.23205

274.6

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

Bis(5-hydroxynoracronycine)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe