PubChemLite - Gladiatoside a1 (C47H56O26)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)OC(=O)C6=CC=CC=C6OC)O)O)C7=CC=C(C=C7)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O

InChI

InChI=1S/C47H56O26/c1-16-28(51)32(55)36(59)44(65-16)64-15-26-30(53)34(57)42(73-46-37(60)33(56)29(52)25(14-48)69-46)47(70-26)72-41-31(54)27-22(50)12-20(13-24(27)68-40(41)18-8-10-19(49)11-9-18)67-45-38(61)35(58)39(17(2)66-45)71-43(62)21-6-4-5-7-23(21)63-3/h4-13,16-17,25-26,28-30,32-39,42,44-53,55-61H,14-15H2,1-3H3

InChIKey

OXADVNUEZRYSAH-UHFFFAOYSA-N

Compound name

[6-[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-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 2-methoxybenzoate

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]+	1037.3133	306.8
[M+Na]+	1059.2952	311.4
[M-H]-	1035.2987	307.3
[M+NH4]+	1054.3398	309.8
[M+K]+	1075.2692	306.2
[M+H-H2O]+	1019.3033	306.0
[M+HCOO]-	1081.3042	310.1
[M+CH3COO]-	1095.3199	312.2
[M+Na-2H]-	1057.2807	335.7
[M]+	1036.3055	321.2
[M]-	1036.3065	321.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1037.3133

306.8

[M+Na]+

1059.2952

311.4

[M-H]-

1035.2987

307.3

[M+NH4]+

1054.3398

309.8

[M+K]+

1075.2692

306.2

[M+H-H2O]+

1019.3033

306.0

[M+HCOO]-

1081.3042

310.1

[M+CH3COO]-

1095.3199

312.2

[M+Na-2H]-

1057.2807

335.7

[M]+

1036.3055

321.2

[M]-

1036.3065

321.2

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

Gladiatoside a1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe