PubChemLite - Monotesone b (C25H28O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H28O6/c1-13(2)5-7-18-23(29)19(8-6-14(3)4)25-22(24(18)30)20(28)12-21(31-25)15-9-16(26)11-17(27)10-15/h5-6,9-11,21,26-27,29-30H,7-8,12H2,1-4H3/t21-/m0/s1

InChIKey

OKBQXURKDRNMAB-NRFANRHFSA-N

Compound name

(2S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(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	203.9
[M+Na]+	447.17782	210.0
[M-H]-	423.18132	207.0
[M+NH4]+	442.22242	211.5
[M+K]+	463.15176	205.5
[M+H-H2O]+	407.18586	196.4
[M+HCOO]-	469.18680	213.7
[M+CH3COO]-	483.20245	226.2
[M+Na-2H]-	445.16327	198.8
[M]+	424.18805	204.5
[M]-	424.18915	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.19588

203.9

[M+Na]+

447.17782

210.0

[M-H]-

423.18132

207.0

[M+NH4]+

442.22242

211.5

[M+K]+

463.15176

205.5

[M+H-H2O]+

407.18586

196.4

[M+HCOO]-

469.18680

213.7

[M+CH3COO]-

483.20245

226.2

[M+Na-2H]-

445.16327

198.8

[M]+

424.18805

204.5

[M]-

424.18915

204.5

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

Monotesone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe