PubChemLite - Judeol (C23H30O7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1C(=O)O[C@@H]2C[C@]3(C2=C([C@H]([C@H]4[C@@H]3CC(C4)(C)C)O)CO)C)O)O)O

InChI

InChI=1S/C23H30O7/c1-10-5-14(25)19(27)20(28)16(10)21(29)30-15-8-23(4)13-7-22(2,3)6-11(13)18(26)12(9-24)17(15)23/h5,11,13,15,18,24-28H,6-9H2,1-4H3/t11-,13+,15-,18+,23-/m1/s1

InChIKey

PTVABGVMGJFKGM-GHEGTYFOSA-N

Compound name

[(2R,4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 2,3,4-trihydroxy-6-methylbenzoate

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]+	419.20644	202.6
[M+Na]+	441.18838	208.2
[M-H]-	417.19188	204.8
[M+NH4]+	436.23298	211.5
[M+K]+	457.16232	207.2
[M+H-H2O]+	401.19642	194.3
[M+HCOO]-	463.19736	209.9
[M+CH3COO]-	477.21301	223.9
[M+Na-2H]-	439.17383	198.7
[M]+	418.19861	212.4
[M]-	418.19971	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.20644

202.6

[M+Na]+

441.18838

208.2

[M-H]-

417.19188

204.8

[M+NH4]+

436.23298

211.5

[M+K]+

457.16232

207.2

[M+H-H2O]+

401.19642

194.3

[M+HCOO]-

463.19736

209.9

[M+CH3COO]-

477.21301

223.9

[M+Na-2H]-

439.17383

198.7

[M]+

418.19861

212.4

[M]-

418.19971

212.4

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

Judeol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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