PubChemLite - Monapinone e (C23H30O8)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C2C(=C1)C=C3C[C@H](OC(=O)C3=C2O)C[C@@H](C[C@@H](CCCCCO)O)O)O

InChI

InChI=1S/C23H30O8/c1-30-17-8-13-7-14-9-18(11-16(26)10-15(25)5-3-2-4-6-24)31-23(29)21(14)22(28)20(13)19(27)12-17/h7-8,12,15-16,18,24-28H,2-6,9-11H2,1H3/t15-,16-,18+/m1/s1

InChIKey

YHQGYEAIRQPZFF-NUJGCVRESA-N

Compound name

(3S)-9,10-dihydroxy-7-methoxy-3-[(2R,4R)-2,4,9-trihydroxynonyl]-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]+	435.20134	202.3
[M+Na]+	457.18328	205.6
[M-H]-	433.18678	200.6
[M+NH4]+	452.22788	209.1
[M+K]+	473.15722	203.3
[M+H-H2O]+	417.19132	194.9
[M+HCOO]-	479.19226	209.4
[M+CH3COO]-	493.20791	224.4
[M+Na-2H]-	455.16873	200.5
[M]+	434.19351	205.3
[M]-	434.19461	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.20134

202.3

[M+Na]+

457.18328

205.6

[M-H]-

433.18678

200.6

[M+NH4]+

452.22788

209.1

[M+K]+

473.15722

203.3

[M+H-H2O]+

417.19132

194.9

[M+HCOO]-

479.19226

209.4

[M+CH3COO]-

493.20791

224.4

[M+Na-2H]-

455.16873

200.5

[M]+

434.19351

205.3

[M]-

434.19461

205.3

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

Monapinone e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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