PubChemLite - [(1r,2r,3r)-2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1h-inden-1-yl]-(4-hydroxyphenyl)methanone (C28H22O7)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1[C@H]2[C@H]([C@H](C3=C2C(=CC(=C3)O)O)C(=O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O

InChI

InChI=1S/C28H22O7/c29-17-5-1-14(2-6-17)24-25(16-9-19(31)11-20(32)10-16)27(22-12-21(33)13-23(34)26(22)24)28(35)15-3-7-18(30)8-4-15/h1-13,24-25,27,29-34H/t24-,25+,27-/m0/s1

InChIKey

NNTKNQXSDDQTKC-WEWMWRJBSA-N

Compound name

[(1R,2R,3R)-2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-(4-hydroxyphenyl)methanone

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]+	471.14385	209.6
[M+Na]+	493.12579	215.9
[M-H]-	469.12929	217.1
[M+NH4]+	488.17039	215.9
[M+K]+	509.09973	210.3
[M+H-H2O]+	453.13383	201.2
[M+HCOO]-	515.13477	221.5
[M+CH3COO]-	529.15042	216.5
[M+Na-2H]-	491.11124	205.4
[M]+	470.13602	208.1
[M]-	470.13712	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.14385

209.6

[M+Na]+

493.12579

215.9

[M-H]-

469.12929

217.1

[M+NH4]+

488.17039

215.9

[M+K]+

509.09973

210.3

[M+H-H2O]+

453.13383

201.2

[M+HCOO]-

515.13477

221.5

[M+CH3COO]-

529.15042

216.5

[M+Na-2H]-

491.11124

205.4

[M]+

470.13602

208.1

[M]-

470.13712

208.1

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

[(1r,2r,3r)-2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1h-inden-1-yl]-(4-hydroxyphenyl)methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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