PubChemLite - Chestanin (C40H42O26)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)OCC5=CC(=C(C(=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C40H42O26/c41-8-23-27(51)29(53)32(56)39(63-23)65-35-18(45)1-12(2-19(35)46)10-60-37(58)14-5-16(43)25(49)22(6-14)62-34-15(7-17(44)26(50)31(34)55)38(59)61-11-13-3-20(47)36(21(48)4-13)66-40-33(57)30(54)28(52)24(9-42)64-40/h1-7,23-24,27-30,32-33,39-57H,8-11H2

InChIKey

NSFIWSANZNJXLP-UHFFFAOYSA-N

Compound name

[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[5-[[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,3-dihydroxyphenoxy]-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]+	939.20368	283.7
[M+Na]+	961.18562	289.3
[M-H]-	937.18912	285.9
[M+NH4]+	956.23022	286.7
[M+K]+	977.15956	282.0
[M+H-H2O]+	921.19366	275.7
[M+HCOO]-	983.19460	287.4
[M+CH3COO]-	997.21025	290.1
[M+Na-2H]-	959.17107	310.2
[M]+	938.19585	294.8
[M]-	938.19695	294.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

939.20368

283.7

[M+Na]+

961.18562

289.3

[M-H]-

937.18912

285.9

[M+NH4]+

956.23022

286.7

[M+K]+

977.15956

282.0

[M+H-H2O]+

921.19366

275.7

[M+HCOO]-

983.19460

287.4

[M+CH3COO]-

997.21025

290.1

[M+Na-2H]-

959.17107

310.2

[M]+

938.19585

294.8

[M]-

938.19695

294.8

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

Chestanin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe