PubChemLite - Heterophylliin e (C40H28O25)

Structural Information

Molecular Formula

SMILES

C1C(C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=O)OC4C(C(OC5C4OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)OC5)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O

InChI

InChI=1S/C40H28O25/c41-13-1-8(2-14(42)24(13)47)35(55)65-40-31(54)34(64-39(59)12-6-18(46)32-23(12)22-11(37(57)62-32)5-17(45)27(50)30(22)53)33-19(61-40)7-60-36(56)9-3-15(43)25(48)28(51)20(9)21-10(38(58)63-33)4-16(44)26(49)29(21)52/h1-5,12,19,31,33-34,40-45,47-54H,6-7H2

InChIKey

AQPVGKAQOQGNBT-UHFFFAOYSA-N

Compound name

[3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate

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]+	909.09928	290.6
[M+Na]+	931.08122	296.7
[M-H]-	907.08472	292.5
[M+NH4]+	926.12582	294.0
[M+K]+	947.05516	289.6
[M+H-H2O]+	891.08926	283.9
[M+HCOO]-	953.09020	294.5
[M+CH3COO]-	967.10585	297.0
[M+Na-2H]-	929.06667	309.3
[M]+	908.09145	307.4
[M]-	908.09255	307.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

909.09928

290.6

[M+Na]+

931.08122

296.7

[M-H]-

907.08472

292.5

[M+NH4]+

926.12582

294.0

[M+K]+

947.05516

289.6

[M+H-H2O]+

891.08926

283.9

[M+HCOO]-

953.09020

294.5

[M+CH3COO]-

967.10585

297.0

[M+Na-2H]-

929.06667

309.3

[M]+

908.09145

307.4

[M]-

908.09255

307.4

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

Heterophylliin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe