PubChemLite - Chebi:185586 (C38H54O24)

Structural Information

Molecular Formula

SMILES

CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O)O)OC

InChI

InChI=1S/C38H54O24/c1-11-4-13-5-14(54-3)6-15(21(13)26(46)20(11)12(2)41)57-37-31(51)28(48)23(43)18(60-37)10-56-36-33(53)34(25(45)17(8-40)59-36)62-38-32(52)29(49)24(44)19(61-38)9-55-35-30(50)27(47)22(42)16(7-39)58-35/h4-6,16-19,22-25,27-40,42-53H,7-10H2,1-3H3

InChIKey

VCHBPQZDLAWBAE-UHFFFAOYSA-N

Compound name

1-[8-[6-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone

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]+	895.30778	280.7
[M+Na]+	917.28972	282.3
[M-H]-	893.29322	277.6
[M+NH4]+	912.33432	281.7
[M+K]+	933.26366	279.9
[M+H-H2O]+	877.29776	279.2
[M+HCOO]-	939.29870	282.6
[M+CH3COO]-	953.31435	285.5
[M+Na-2H]-	915.27517	308.9
[M]+	894.29995	285.3
[M]-	894.30105	285.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

895.30778

280.7

[M+Na]+

917.28972

282.3

[M-H]-

893.29322

277.6

[M+NH4]+

912.33432

281.7

[M+K]+

933.26366

279.9

[M+H-H2O]+

877.29776

279.2

[M+HCOO]-

939.29870

282.6

[M+CH3COO]-

953.31435

285.5

[M+Na-2H]-

915.27517

308.9

[M]+

894.29995

285.3

[M]-

894.30105

285.3

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

Chebi:185586

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe