PubChemLite - 56939-52-7 (C28H24O16)

Structural Information

Molecular Formula

SMILES

C[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)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O

InChI

InChI=1S/C28H24O16/c1-8-19(35)23(39)26(43-27(40)10-4-15(33)21(37)16(34)5-10)28(41-8)44-25-22(38)18-12(30)6-11(29)7-17(18)42-24(25)9-2-13(31)20(36)14(32)3-9/h2-8,19,23,26,28-37,39H,1H3/t8-,19-,23+,26+,28-/m0/s1

InChIKey

IXDHJNNHLVGCLC-MXXRNXGISA-N

Compound name

[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate

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]+	617.11373	234.8
[M+Na]+	639.09567	240.9
[M-H]-	615.09917	233.3
[M+NH4]+	634.14027	237.6
[M+K]+	655.06961	234.0
[M+H-H2O]+	599.10371	225.4
[M+HCOO]-	661.10465	239.5
[M+CH3COO]-	675.12030	243.5
[M+Na-2H]-	637.08112	257.7
[M]+	616.10590	250.0
[M]-	616.10700	250.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.11373

234.8

[M+Na]+

639.09567

240.9

[M-H]-

615.09917

233.3

[M+NH4]+

634.14027

237.6

[M+K]+

655.06961

234.0

[M+H-H2O]+

599.10371

225.4

[M+HCOO]-

661.10465

239.5

[M+CH3COO]-

675.12030

243.5

[M+Na-2H]-

637.08112

257.7

[M]+

616.10590

250.0

[M]-

616.10700

250.0

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

56939-52-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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