PubChemLite - 6''-malonylapiin (C29H30O17)

Structural Information

Molecular Formula

SMILES

C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)COC(=O)CC(=O)O)O)O)O)(CO)O

InChI

InChI=1S/C29H30O17/c30-10-29(40)11-42-28(26(29)39)46-25-24(38)23(37)19(9-41-21(36)8-20(34)35)45-27(25)43-14-5-15(32)22-16(33)7-17(44-18(22)6-14)12-1-3-13(31)4-2-12/h1-7,19,23-28,30-32,37-40H,8-11H2,(H,34,35)

InChIKey

JNAHTYWPEQLJRT-UHFFFAOYSA-N

Compound name

3-[[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid

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]+	651.15558	240.8
[M+Na]+	673.13752	243.8
[M-H]-	649.14102	239.7
[M+NH4]+	668.18212	242.7
[M+K]+	689.11146	242.0
[M+H-H2O]+	633.14556	231.5
[M+HCOO]-	695.14650	244.4
[M+CH3COO]-	709.16215	248.3
[M+Na-2H]-	671.12297	260.2
[M]+	650.14775	251.2
[M]-	650.14885	251.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.15558

240.8

[M+Na]+

673.13752

243.8

[M-H]-

649.14102

239.7

[M+NH4]+

668.18212

242.7

[M+K]+

689.11146

242.0

[M+H-H2O]+

633.14556

231.5

[M+HCOO]-

695.14650

244.4

[M+CH3COO]-

709.16215

248.3

[M+Na-2H]-

671.12297

260.2

[M]+

650.14775

251.2

[M]-

650.14885

251.2

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

6''-malonylapiin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe