Gladiatoside b3 (C47H56O25)

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)O)O)OC(=O)C6=CC=CC=C6OC)C7=CC=C(C=C7)O)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O

InChI

InChI=1S/C47H56O25/c1-16-28(50)33(55)37(59)44(64-16)63-15-26-31(53)36(58)42(72-45-38(60)34(56)29(51)17(2)65-45)47(69-26)71-40-32(54)27-23(49)13-21(14-25(27)68-39(40)19-9-11-20(48)12-10-19)67-46-41(35(57)30(52)18(3)66-46)70-43(61)22-7-5-6-8-24(22)62-4/h5-14,16-18,26,28-31,33-38,41-42,44-53,55-60H,15H2,1-4H3

InChIKey

CJBYOKRHBBYDIV-UHFFFAOYSA-N

Compound name

[2-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-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-6-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]+	1021.318376	305.8
[M+Na]+	1043.300318	310.4
[M-H]-	1019.303824	306.1
[M+NH4]+	1038.344923	308.8
[M+K]+	1059.274258	304.9
[M+H-H2O]+	1003.308360	304.7
[M+HCOO]-	1065.309301	309.1
[M+CH3COO]-	1079.324951	311.3
[M+Na-2H]-	1041.285766	334.7
[M]+	1020.31055142	321.1
[M]-	1020.31164858	321.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1021.318376

305.8

[M+Na]+

1043.300318

310.4

[M-H]-

1019.303824

306.1

[M+NH4]+

1038.344923

308.8

[M+K]+

1059.274258

304.9

[M+H-H2O]+

1003.308360

304.7

[M+HCOO]-

1065.309301

309.1

[M+CH3COO]-

1079.324951

311.3

[M+Na-2H]-

1041.285766

334.7

[M]+

1020.31055142

321.1

[M]-

1020.31164858

321.1

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

Gladiatoside b3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe