PubChemLite - Burttinonedehydrate (C26H28O5)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)/C=C/C(=C)C)OC)C

InChI

InChI=1S/C26H28O5/c1-15(2)6-8-17-10-19(11-18(26(17)30-5)9-7-16(3)4)23-14-22(29)25-21(28)12-20(27)13-24(25)31-23/h6-8,10-13,23,27-28H,1,9,14H2,2-5H3/b8-6+/t23-/m0/s1

InChIKey

NCRSCUAICIRLHP-DRGXBFSJSA-N

Compound name

(2S)-5,7-dihydroxy-2-[4-methoxy-3-[(1E)-3-methylbuta-1,3-dienyl]-5-(3-methylbut-2-enyl)phenyl]-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]+	421.20094	203.3
[M+Na]+	443.18288	209.5
[M-H]-	419.18638	208.6
[M+NH4]+	438.22748	212.2
[M+K]+	459.15682	204.6
[M+H-H2O]+	403.19092	195.1
[M+HCOO]-	465.19186	215.9
[M+CH3COO]-	479.20751	228.7
[M+Na-2H]-	441.16833	199.1
[M]+	420.19311	205.1
[M]-	420.19421	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.20094

203.3

[M+Na]+

443.18288

209.5

[M-H]-

419.18638

208.6

[M+NH4]+

438.22748

212.2

[M+K]+

459.15682

204.6

[M+H-H2O]+

403.19092

195.1

[M+HCOO]-

465.19186

215.9

[M+CH3COO]-

479.20751

228.7

[M+Na-2H]-

441.16833

199.1

[M]+

420.19311

205.1

[M]-

420.19421

205.1

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

Burttinonedehydrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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