PubChemLite - Tanariflavanone a (C30H36O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC1=C(C=CC(=C1O)O)[C@@H]2CC(=O)C3=C(O2)C=C4C(=C3O)CC(C(O4)(C)C)O)/C)C

InChI

InChI=1S/C30H36O7/c1-16(2)7-6-8-17(3)9-10-19-18(11-12-21(31)28(19)34)23-14-22(32)27-25(36-23)15-24-20(29(27)35)13-26(33)30(4,5)37-24/h7,9,11-12,15,23,26,31,33-35H,6,8,10,13-14H2,1-5H3/b17-9+/t23-,26?/m0/s1

InChIKey

BTDKFPKJPIGYFD-NBNDFHJKSA-N

Compound name

(8S)-8-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-3,5-dihydroxy-2,2-dimethyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-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]+	509.25338	227.5
[M+Na]+	531.23532	232.4
[M-H]-	507.23882	231.1
[M+NH4]+	526.27992	233.0
[M+K]+	547.20926	229.4
[M+H-H2O]+	491.24336	219.4
[M+HCOO]-	553.24430	231.2
[M+CH3COO]-	567.25995	244.0
[M+Na-2H]-	529.22077	222.7
[M]+	508.24555	228.6
[M]-	508.24665	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.25338

227.5

[M+Na]+

531.23532

232.4

[M-H]-

507.23882

231.1

[M+NH4]+

526.27992

233.0

[M+K]+

547.20926

229.4

[M+H-H2O]+

491.24336

219.4

[M+HCOO]-

553.24430

231.2

[M+CH3COO]-

567.25995

244.0

[M+Na-2H]-

529.22077

222.7

[M]+

508.24555

228.6

[M]-

508.24665

228.6

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

Tanariflavanone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe