Remangiflavanone a (C25H28O5)

Structural Information

Molecular Formula

SMILES

CC(=C)CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C(=C)C

InChI

InChI=1S/C25H28O5/c1-14(2)5-6-17(15(3)4)11-19-20(27)12-21(28)24-22(29)13-23(30-25(19)24)16-7-9-18(26)10-8-16/h7-10,12,17,23,26-28H,1,3,5-6,11,13H2,2,4H3/t17-,23+/m1/s1

InChIKey

NPTHXJUVZWZDJB-HXOBKFHXSA-N

Compound name

(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-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]+	409.200936	199.9
[M+Na]+	431.182878	204.5
[M-H]-	407.186384	203.5
[M+NH4]+	426.227483	208.1
[M+K]+	447.156818	200.1
[M+H-H2O]+	391.190920	192.1
[M+HCOO]-	453.191861	210.1
[M+CH3COO]-	467.207511	225.2
[M+Na-2H]-	429.168326	195.3
[M]+	408.19311142	199.4
[M]-	408.19420858	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.200936

199.9

[M+Na]+

431.182878

204.5

[M-H]-

407.186384

203.5

[M+NH4]+

426.227483

208.1

[M+K]+

447.156818

200.1

[M+H-H2O]+

391.190920

192.1

[M+HCOO]-

453.191861

210.1

[M+CH3COO]-

467.207511

225.2

[M+Na-2H]-

429.168326

195.3

[M]+

408.19311142

199.4

[M]-

408.19420858

199.4

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

Remangiflavanone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe