PubChemLite - Ethylhypericin (C32H20O8)

Structural Information

Molecular Formula

SMILES

CCC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)CC)O)O)O

InChI

InChI=1S/C32H20O8/c1-3-9-5-11(33)21-25-17(9)18-10(4-2)6-12(34)22-26(18)30-28-20(14(36)8-16(38)24(28)32(22)40)19-13(35)7-15(37)23(31(21)39)27(19)29(25)30/h5-8,35-40H,3-4H2,1-2H3

InChIKey

RMGNPMNIDBORRJ-UHFFFAOYSA-N

Compound name

5,24-diethyl-9,11,13,16,18,20-hexahydroxyoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,8,10,12,14(28),15(27),16,18,20,23-tridecaene-7,22-dione

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]+	533.12312	236.3
[M+Na]+	555.10506	244.9
[M-H]-	531.10856	236.6
[M+NH4]+	550.14966	245.0
[M+K]+	571.07900	242.3
[M+H-H2O]+	515.11310	223.1
[M+HCOO]-	577.11404	238.7
[M+CH3COO]-	591.12969	240.4
[M+Na-2H]-	553.09051	240.2
[M]+	532.11529	248.2
[M]-	532.11639	248.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.12312

236.3

[M+Na]+

555.10506

244.9

[M-H]-

531.10856

236.6

[M+NH4]+

550.14966

245.0

[M+K]+

571.07900

242.3

[M+H-H2O]+

515.11310

223.1

[M+HCOO]-

577.11404

238.7

[M+CH3COO]-

591.12969

240.4

[M+Na-2H]-

553.09051

240.2

[M]+

532.11529

248.2

[M]-

532.11639

248.2

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

Ethylhypericin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe