PubChemLite - Sch 725680 (C21H22O7)

Structural Information

Molecular Formula

SMILES

C/C=C/C1=CC2=CC(=O)[C@@]([C@H]([C@@H]2CO1)OC(=O)C3=C(C=C(C=C3C)O)O)(C)O

InChI

InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(24)21(3,26)19(15(12)10-27-14)28-20(25)18-11(2)6-13(22)9-16(18)23/h4-9,15,19,22-23,26H,10H2,1-3H3/b5-4+/t15-,19+,21-/m1/s1

InChIKey

HNVJWWBKFFDQAA-DAYKGMGPSA-N

Compound name

[(7S,8S,8aS)-7-hydroxy-7-methyl-6-oxo-3-[(E)-prop-1-enyl]-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-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]+	387.14385	188.3
[M+Na]+	409.12579	196.0
[M-H]-	385.12929	193.0
[M+NH4]+	404.17039	199.9
[M+K]+	425.09973	193.4
[M+H-H2O]+	369.13383	181.4
[M+HCOO]-	431.13477	200.8
[M+CH3COO]-	445.15042	216.3
[M+Na-2H]-	407.11124	188.4
[M]+	386.13602	190.1
[M]-	386.13712	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.14385

188.3

[M+Na]+

409.12579

196.0

[M-H]-

385.12929

193.0

[M+NH4]+

404.17039

199.9

[M+K]+

425.09973

193.4

[M+H-H2O]+

369.13383

181.4

[M+HCOO]-

431.13477

200.8

[M+CH3COO]-

445.15042

216.3

[M+Na-2H]-

407.11124

188.4

[M]+

386.13602

190.1

[M]-

386.13712

190.1

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

Sch 725680

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe