PubChemLite - Exiguaflavanone e (C27H32O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC(CC1=C(C=C(C2=C1OC(CC2=O)C3=CC(=C(C=C3O)O)OC)O)OC)C(=C)C)C

InChI

InChI=1S/C27H32O7/c1-14(2)7-8-16(15(3)4)9-18-23(32-5)12-21(30)26-22(31)13-24(34-27(18)26)17-10-25(33-6)20(29)11-19(17)28/h7,10-12,16,24,28-30H,3,8-9,13H2,1-2,4-6H3

InChIKey

BDVHKISNFFHJEW-UHFFFAOYSA-N

Compound name

2-(2,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-methoxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-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]+	469.22208	213.8
[M+Na]+	491.20402	218.7
[M-H]-	467.20752	217.7
[M+NH4]+	486.24862	219.9
[M+K]+	507.17796	216.1
[M+H-H2O]+	451.21206	205.6
[M+HCOO]-	513.21300	223.5
[M+CH3COO]-	527.22865	238.0
[M+Na-2H]-	489.18947	207.4
[M]+	468.21425	217.7
[M]-	468.21535	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.22208

213.8

[M+Na]+

491.20402

218.7

[M-H]-

467.20752

217.7

[M+NH4]+

486.24862

219.9

[M+K]+

507.17796

216.1

[M+H-H2O]+

451.21206

205.6

[M+HCOO]-

513.21300

223.5

[M+CH3COO]-

527.22865

238.0

[M+Na-2H]-

489.18947

207.4

[M]+

468.21425

217.7

[M]-

468.21535

217.7

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

Exiguaflavanone e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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