PubChemLite - Griseorhodin a (C25H16O12)

Structural Information

Molecular Formula

SMILES

CC1=CC2=CC3=C(C(=C2C(=O)O1)O)OC4(C5C3O5)C(C6=C(C7=C(C(=C6O4)O)C(=O)C(=CC7=O)OC)O)O

InChI

InChI=1S/C25H16O12/c1-6-3-7-4-8-19(17(29)11(7)24(32)34-6)36-25(23-20(8)35-23)22(31)14-16(28)12-9(26)5-10(33-2)15(27)13(12)18(30)21(14)37-25/h3-5,20,22-23,28-31H,1-2H3

InChIKey

MRNNMFMPNANLHB-UHFFFAOYSA-N

Compound name

2',3,4,9-tetrahydroxy-7-methoxy-6'-methylspiro[3H-benzo[f][1]benzofuran-2,14'-5,12,15-trioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),2,6,8-tetraene]-4',5,8-trione

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]+	509.07146	208.7
[M+Na]+	531.05340	222.1
[M-H]-	507.05690	218.2
[M+NH4]+	526.09800	212.3
[M+K]+	547.02734	223.0
[M+H-H2O]+	491.06144	202.6
[M+HCOO]-	553.06238	211.5
[M+CH3COO]-	567.07803	217.2
[M+Na-2H]-	529.03885	223.4
[M]+	508.06363	222.7
[M]-	508.06473	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.07146

208.7

[M+Na]+

531.05340

222.1

[M-H]-

507.05690

218.2

[M+NH4]+

526.09800

212.3

[M+K]+

547.02734

223.0

[M+H-H2O]+

491.06144

202.6

[M+HCOO]-

553.06238

211.5

[M+CH3COO]-

567.07803

217.2

[M+Na-2H]-

529.03885

223.4

[M]+

508.06363

222.7

[M]-

508.06473

222.7

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

Griseorhodin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe