PubChemLite - Antiarone j (C26H32O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=CC2=C(C[C@H]([C@@H]2CC(=O)C3=C(C=C(C=C3O)O)O)C(C)(C)O)C(=C1OC)O)C

InChI

InChI=1S/C26H32O7/c1-13(2)6-7-14-8-16-17(12-22(30)23-20(28)9-15(27)10-21(23)29)19(26(3,4)32)11-18(16)24(31)25(14)33-5/h6,8-10,17,19,27-29,31-32H,7,11-12H2,1-5H3/t17-,19-/m1/s1

InChIKey

ZCVGLTYGHRXWLX-IEBWSBKVSA-N

Compound name

2-[(1S,2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydro-1H-inden-1-yl]-1-(2,4,6-trihydroxyphenyl)ethanone

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]+	457.22208	209.9
[M+Na]+	479.20402	215.0
[M-H]-	455.20752	211.4
[M+NH4]+	474.24862	218.6
[M+K]+	495.17796	210.9
[M+H-H2O]+	439.21206	204.5
[M+HCOO]-	501.21300	219.3
[M+CH3COO]-	515.22865	229.9
[M+Na-2H]-	477.18947	203.8
[M]+	456.21425	212.3
[M]-	456.21535	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.22208

209.9

[M+Na]+

479.20402

215.0

[M-H]-

455.20752

211.4

[M+NH4]+

474.24862

218.6

[M+K]+

495.17796

210.9

[M+H-H2O]+

439.21206

204.5

[M+HCOO]-

501.21300

219.3

[M+CH3COO]-

515.22865

229.9

[M+Na-2H]-

477.18947

203.8

[M]+

456.21425

212.3

[M]-

456.21535

212.3

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

Antiarone j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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