PubChemLite - Tullidinol (C32H32O8)

Structural Information

Molecular Formula

SMILES

CC1CC2=C(C3=C(C(=CC(=C3)OC)OC)C(=C2C(O1)C)O)C4=C(C5=C(C6=C(CC(CC6=O)(C)O)C=C5C=C4)O)O

InChI

InChI=1S/C32H32O8/c1-14-8-20-24(15(2)40-14)30(35)28-21(10-18(38-4)11-23(28)39-5)27(20)19-7-6-16-9-17-12-32(3,37)13-22(33)25(17)31(36)26(16)29(19)34/h6-7,9-11,14-15,34-37H,8,12-13H2,1-5H3

InChIKey

OFXNQLFWWFUNRK-UHFFFAOYSA-N

Compound name

3,8,9-trihydroxy-7-(10-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-3-methyl-2,4-dihydroanthracen-1-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]+	545.21698	234.7
[M+Na]+	567.19892	243.4
[M-H]-	543.20242	240.9
[M+NH4]+	562.24352	241.9
[M+K]+	583.17286	241.0
[M+H-H2O]+	527.20696	223.1
[M+HCOO]-	589.20790	239.6
[M+CH3COO]-	603.22355	240.5
[M+Na-2H]-	565.18437	234.0
[M]+	544.20915	239.7
[M]-	544.21025	239.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.21698

234.7

[M+Na]+

567.19892

243.4

[M-H]-

543.20242

240.9

[M+NH4]+

562.24352

241.9

[M+K]+

583.17286

241.0

[M+H-H2O]+

527.20696

223.1

[M+HCOO]-

589.20790

239.6

[M+CH3COO]-

603.22355

240.5

[M+Na-2H]-

565.18437

234.0

[M]+

544.20915

239.7

[M]-

544.21025

239.7

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

Tullidinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe