PubChemLite - Gladiatoside c1 (C29H26O12)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)OC(=O)C5=CC=CC=C5OC)O

InChI

InChI=1S/C29H26O12/c1-13-22(32)27(41-28(36)17-5-3-4-6-19(17)37-2)25(35)29(38-13)39-16-11-18(31)21-20(12-16)40-26(24(34)23(21)33)14-7-9-15(30)10-8-14/h3-13,22,25,27,29-32,34-35H,1-2H3

InChIKey

NEPVCTKYHYAHAZ-UHFFFAOYSA-N

Compound name

[2-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,5-dihydroxy-6-methyloxan-4-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]+	567.14974	231.5
[M+Na]+	589.13168	236.3
[M-H]-	565.13518	240.8
[M+NH4]+	584.17628	229.5
[M+K]+	605.10562	238.5
[M+H-H2O]+	549.13972	219.2
[M+HCOO]-	611.14066	239.3
[M+CH3COO]-	625.15631	250.6
[M+Na-2H]-	587.11713	228.6
[M]+	566.14191	236.6
[M]-	566.14301	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.14974

231.5

[M+Na]+

589.13168

236.3

[M-H]-

565.13518

240.8

[M+NH4]+

584.17628

229.5

[M+K]+

605.10562

238.5

[M+H-H2O]+

549.13972

219.2

[M+HCOO]-

611.14066

239.3

[M+CH3COO]-

625.15631

250.6

[M+Na-2H]-

587.11713

228.6

[M]+

566.14191

236.6

[M]-

566.14301

236.6

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

Gladiatoside c1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe