PubChemLite - Cyanidin 3-o-(6''-acetyl-arabinoside) (C22H21O11)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)O)O)O)O)O

InChI

InChI=1S/C22H20O11/c1-9(23)30-8-18-19(28)20(29)22(33-18)32-17-7-12-14(26)5-11(24)6-16(12)31-21(17)10-2-3-13(25)15(27)4-10/h2-7,18-20,22,28-29H,8H2,1H3,(H3-,24,25,26,27)/p+1/t18-,19-,20+,22+/m1/s1

InChIKey

LKLWQWKPLGSQMZ-JBPLPALLSA-O

Compound name

[(2R,3S,4S,5R)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxyoxolan-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]+	462.11568	203.5
[M+Na]+	484.09762	215.5
[M+NH4]+	479.14222	206.8
[M+K]+	500.07156	217.3
[M-H]-	460.10112	208.2
[M+Na-2H]-	482.08307	204.0
[M]+	461.10785	206.5
[M]-	461.10895	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.11568

203.5

[M+Na]+

484.09762

215.5

[M+NH4]+

479.14222

206.8

[M+K]+

500.07156

217.3

[M-H]-

460.10112

208.2

[M+Na-2H]-

482.08307

204.0

[M]+

461.10785

206.5

[M]-

461.10895

206.5

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

Cyanidin 3-o-(6''-acetyl-arabinoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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