PubChemLite - 118169-27-0 (C23H22O12)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O

InChI

InChI=1S/C23H22O12/c1-9(24)32-8-15-17(28)19(30)20(31)23(34-15)35-22-18(29)16-13(27)6-12(26)7-14(16)33-21(22)10-2-4-11(25)5-3-10/h2-7,15,17,19-20,23,25-28,30-31H,8H2,1H3/t15-,17-,19+,20-,23+/m1/s1

InChIKey

AKENCGNASJPQNR-LNNZMUSMSA-N

Compound name

[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

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]+	491.11838	209.8
[M+Na]+	513.10032	215.4
[M-H]-	489.10382	215.1
[M+NH4]+	508.14492	211.0
[M+K]+	529.07426	217.0
[M+H-H2O]+	473.10836	200.0
[M+HCOO]-	535.10930	217.4
[M+CH3COO]-	549.12495	233.6
[M+Na-2H]-	511.08577	208.2
[M]+	490.11055	214.0
[M]-	490.11165	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.11838

209.8

[M+Na]+

513.10032

215.4

[M-H]-

489.10382

215.1

[M+NH4]+

508.14492

211.0

[M+K]+

529.07426

217.0

[M+H-H2O]+

473.10836

200.0

[M+HCOO]-

535.10930

217.4

[M+CH3COO]-

549.12495

233.6

[M+Na-2H]-

511.08577

208.2

[M]+

490.11055

214.0

[M]-

490.11165

214.0

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

118169-27-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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