PubChemLite - Callophyllolide (C26H26O6)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/C(=O)C1=C(C2=C(C(=C1O)/C(=C\C(=O)O)/C3=CC=CC=C3)OC(C=C2)(C)C)OC

InChI

InChI=1S/C26H26O6/c1-6-15(2)22(29)21-23(30)20(18(14-19(27)28)16-10-8-7-9-11-16)25-17(24(21)31-5)12-13-26(3,4)32-25/h6-14,30H,1-5H3,(H,27,28)/b15-6+,18-14-

InChIKey

ITDQXOISWWDOGP-GEWDTKJVSA-N

Compound name

(Z)-3-[7-hydroxy-5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]chromen-8-yl]-3-phenylprop-2-enoic acid

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]+	435.18022	203.7
[M+Na]+	457.16216	209.4
[M-H]-	433.16566	209.0
[M+NH4]+	452.20676	213.3
[M+K]+	473.13610	206.7
[M+H-H2O]+	417.17020	196.1
[M+HCOO]-	479.17114	216.0
[M+CH3COO]-	493.18679	229.3
[M+Na-2H]-	455.14761	201.2
[M]+	434.17239	206.9
[M]-	434.17349	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.18022

203.7

[M+Na]+

457.16216

209.4

[M-H]-

433.16566

209.0

[M+NH4]+

452.20676

213.3

[M+K]+

473.13610

206.7

[M+H-H2O]+

417.17020

196.1

[M+HCOO]-

479.17114

216.0

[M+CH3COO]-

493.18679

229.3

[M+Na-2H]-

455.14761

201.2

[M]+

434.17239

206.9

[M]-

434.17349

206.9

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

Callophyllolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe