PubChemLite - Ache-in-17 (C25H28O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC(=C(C=C3O)O)C(C)(C)C=C)C

InChI

InChI=1S/C25H28O6/c1-6-25(4,5)16-9-15(18(27)10-19(16)28)22-12-21(30)23-20(29)11-17(26)14(24(23)31-22)8-7-13(2)3/h6-7,9-11,22,26-29H,1,8,12H2,2-5H3/t22-/m0/s1

InChIKey

PCNCQAWYRGWMFH-QFIPXVFZSA-N

Compound name

(2S)-2-[2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-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]+	425.19588	203.2
[M+Na]+	447.17782	209.8
[M-H]-	423.18132	206.4
[M+NH4]+	442.22242	210.9
[M+K]+	463.15176	205.4
[M+H-H2O]+	407.18586	196.2
[M+HCOO]-	469.18680	212.4
[M+CH3COO]-	483.20245	226.4
[M+Na-2H]-	445.16327	200.6
[M]+	424.18805	204.0
[M]-	424.18915	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.19588

203.2

[M+Na]+

447.17782

209.8

[M-H]-

423.18132

206.4

[M+NH4]+

442.22242

210.9

[M+K]+

463.15176

205.4

[M+H-H2O]+

407.18586

196.2

[M+HCOO]-

469.18680

212.4

[M+CH3COO]-

483.20245

226.4

[M+Na-2H]-

445.16327

200.6

[M]+

424.18805

204.0

[M]-

424.18915

204.0

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

Ache-in-17

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe