PubChemLite - Euchrenone a16 (C25H28O5)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC4=C(C=C3)OC(CC4)(C)C)C

InChI

InChI=1S/C25H28O5/c1-14(2)5-7-17-18(26)12-19(27)23-20(28)13-22(29-24(17)23)15-6-8-21-16(11-15)9-10-25(3,4)30-21/h5-6,8,11-12,22,26-27H,7,9-10,13H2,1-4H3/t22-/m0/s1

InChIKey

UUJGHXKKHDPLPR-QFIPXVFZSA-N

Compound name

(2S)-2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-5,7-dihydroxy-8-(3-methylbut-2-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]+	409.20094	200.6
[M+Na]+	431.18288	207.6
[M-H]-	407.18638	207.4
[M+NH4]+	426.22748	211.6
[M+K]+	447.15682	204.6
[M+H-H2O]+	391.19092	192.2
[M+HCOO]-	453.19186	209.9
[M+CH3COO]-	467.20751	225.6
[M+Na-2H]-	429.16833	200.8
[M]+	408.19311	201.0
[M]-	408.19421	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.20094

200.6

[M+Na]+

431.18288

207.6

[M-H]-

407.18638

207.4

[M+NH4]+

426.22748

211.6

[M+K]+

447.15682

204.6

[M+H-H2O]+

391.19092

192.2

[M+HCOO]-

453.19186

209.9

[M+CH3COO]-

467.20751

225.6

[M+Na-2H]-

429.16833

200.8

[M]+

408.19311

201.0

[M]-

408.19421

201.0

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

Euchrenone a16

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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