PubChemLite - Sophoradin (C30H36O4)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)/C=C/C(=O)C2=C(C(=C(C=C2)O)CC=C(C)C)O)C

InChI

InChI=1S/C30H36O4/c1-19(2)7-11-23-17-22(18-24(29(23)33)12-8-20(3)4)10-15-27(31)26-14-16-28(32)25(30(26)34)13-9-21(5)6/h7-10,14-18,32-34H,11-13H2,1-6H3/b15-10+

InChIKey

YAPAFDNQABLIIN-XNTDXEJSSA-N

Compound name

(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-en-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]+	461.26863	215.7
[M+Na]+	483.25057	219.7
[M-H]-	459.25407	217.7
[M+NH4]+	478.29517	222.7
[M+K]+	499.22451	212.2
[M+H-H2O]+	443.25861	208.0
[M+HCOO]-	505.25955	227.9
[M+CH3COO]-	519.27520	235.4
[M+Na-2H]-	481.23602	205.5
[M]+	460.26080	216.8
[M]-	460.26190	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.26863

215.7

[M+Na]+

483.25057

219.7

[M-H]-

459.25407

217.7

[M+NH4]+

478.29517

222.7

[M+K]+

499.22451

212.2

[M+H-H2O]+

443.25861

208.0

[M+HCOO]-

505.25955

227.9

[M+CH3COO]-

519.27520

235.4

[M+Na-2H]-

481.23602

205.5

[M]+

460.26080

216.8

[M]-

460.26190

216.8

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

Sophoradin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe