PubChemLite - Camelliaside a (C33H40O20)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O

InChI

InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(48-10)47-9-17-21(40)25(44)30(53-32-27(46)24(43)20(39)16(8-34)50-32)33(51-17)52-29-22(41)18-14(37)6-13(36)7-15(18)49-28(29)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3

InChIKey

VNLOLXSJMINBIS-UHFFFAOYSA-N

Compound name

3-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

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]+	757.21858	259.6
[M+Na]+	779.20052	262.7
[M-H]-	755.20402	255.7
[M+NH4]+	774.24512	261.1
[M+K]+	795.17446	260.2
[M+H-H2O]+	739.20856	256.3
[M+HCOO]-	801.20950	262.5
[M+CH3COO]-	815.22515	265.9
[M+Na-2H]-	777.18597	285.3
[M]+	756.21075	268.4
[M]-	756.21185	268.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

757.21858

259.6

[M+Na]+

779.20052

262.7

[M-H]-

755.20402

255.7

[M+NH4]+

774.24512

261.1

[M+K]+

795.17446

260.2

[M+H-H2O]+

739.20856

256.3

[M+HCOO]-

801.20950

262.5

[M+CH3COO]-

815.22515

265.9

[M+Na-2H]-

777.18597

285.3

[M]+

756.21075

268.4

[M]-

756.21185

268.4

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

Camelliaside a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe