PubChemLite - Monapinone a (C23H30O7)

Structural Information

Molecular Formula

SMILES

CCCCC[C@H](C[C@H](C[C@@H]1CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)OC)O)O

InChI

InChI=1S/C23H30O7/c1-3-4-5-6-15(24)10-16(25)11-18-9-14-7-13-8-17(29-2)12-19(26)20(13)22(27)21(14)23(28)30-18/h7-8,12,15-16,18,24-27H,3-6,9-11H2,1-2H3/t15-,16-,18+/m1/s1

InChIKey

BORADZXTFNEYDA-NUJGCVRESA-N

Compound name

(3S)-3-[(2R,4R)-2,4-dihydroxynonyl]-9,10-dihydroxy-7-methoxy-3,4-dihydrobenzo[g]isochromen-1-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]+	419.20644	200.2
[M+Na]+	441.18838	204.4
[M-H]-	417.19188	200.0
[M+NH4]+	436.23298	208.6
[M+K]+	457.16232	201.8
[M+H-H2O]+	401.19642	192.9
[M+HCOO]-	463.19736	208.7
[M+CH3COO]-	477.21301	224.0
[M+Na-2H]-	439.17383	198.6
[M]+	418.19861	203.6
[M]-	418.19971	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.20644

200.2

[M+Na]+

441.18838

204.4

[M-H]-

417.19188

200.0

[M+NH4]+

436.23298

208.6

[M+K]+

457.16232

201.8

[M+H-H2O]+

401.19642

192.9

[M+HCOO]-

463.19736

208.7

[M+CH3COO]-

477.21301

224.0

[M+Na-2H]-

439.17383

198.6

[M]+

418.19861

203.6

[M]-

418.19971

203.6

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

Monapinone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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