PubChemLite - Sanggenol a (C25H28O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC1=C(C=CC(=C1O)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O)/C)C

InChI

InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-17-19(27)10-9-18(25(17)30)22-13-21(29)24-20(28)11-16(26)12-23(24)31-22/h5,7,9-12,22,26-28,30H,4,6,8,13H2,1-3H3/b15-7+/t22-/m0/s1

InChIKey

QNPMSYLDWCXEOI-CEMXSPGASA-N

Compound name

(2S)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-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	204.0
[M+Na]+	447.17782	209.3
[M-H]-	423.18132	206.7
[M+NH4]+	442.22242	211.3
[M+K]+	463.15176	204.6
[M+H-H2O]+	407.18586	196.3
[M+HCOO]-	469.18680	213.9
[M+CH3COO]-	483.20245	224.7
[M+Na-2H]-	445.16327	199.6
[M]+	424.18805	204.2
[M]-	424.18915	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.19588

204.0

[M+Na]+

447.17782

209.3

[M-H]-

423.18132

206.7

[M+NH4]+

442.22242

211.3

[M+K]+

463.15176

204.6

[M+H-H2O]+

407.18586

196.3

[M+HCOO]-

469.18680

213.9

[M+CH3COO]-

483.20245

224.7

[M+Na-2H]-

445.16327

199.6

[M]+

424.18805

204.2

[M]-

424.18915

204.2

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

Sanggenol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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