PubChemLite - 2-cinnamoyl-1,6-digalloyl-beta-d-glucopyranose (C29H26O15)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=C\C(=O)OC2C(C(C(OC2OC(=O)C3=CC(=C(C(=C3)O)O)O)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O

InChI

InChI=1S/C29H26O15/c30-16-8-14(9-17(31)22(16)35)27(39)41-12-20-24(37)25(38)26(43-21(34)7-6-13-4-2-1-3-5-13)29(42-20)44-28(40)15-10-18(32)23(36)19(33)11-15/h1-11,20,24-26,29-33,35-38H,12H2/b7-6-

InChIKey

AKNNKSLRUQXXCZ-SREVYHEPSA-N

Compound name

[3,4-dihydroxy-5-[(Z)-3-phenylprop-2-enoyl]oxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 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]+	615.13448	232.8
[M+Na]+	637.11642	237.5
[M-H]-	613.11992	232.0
[M+NH4]+	632.16102	234.9
[M+K]+	653.09036	228.9
[M+H-H2O]+	597.12446	217.9
[M+HCOO]-	659.12540	236.8
[M+CH3COO]-	673.14105	252.8
[M+Na-2H]-	635.10187	254.9
[M]+	614.12665	247.6
[M]-	614.12775	247.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.13448

232.8

[M+Na]+

637.11642

237.5

[M-H]-

613.11992

232.0

[M+NH4]+

632.16102

234.9

[M+K]+

653.09036

228.9

[M+H-H2O]+

597.12446

217.9

[M+HCOO]-

659.12540

236.8

[M+CH3COO]-

673.14105

252.8

[M+Na-2H]-

635.10187

254.9

[M]+

614.12665

247.6

[M]-

614.12775

247.6

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

2-cinnamoyl-1,6-digalloyl-beta-d-glucopyranose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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