PubChemLite - Pseudohypericin (C30H16O9)

Structural Information

Molecular Formula

SMILES

CC1=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)CO)O)O)O

InChI

InChI=1S/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31,34-39H,6H2,1H3

InChIKey

NODGUBIGZKATOM-UHFFFAOYSA-N

Compound name

9,11,13,16,18,20-hexahydroxy-5-(hydroxymethyl)-24-methyloctacyclo[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]+	521.08668	229.8
[M+Na]+	543.06862	238.5
[M-H]-	519.07212	229.4
[M+NH4]+	538.11322	238.3
[M+K]+	559.04256	236.9
[M+H-H2O]+	503.07666	217.3
[M+HCOO]-	565.07760	231.7
[M+CH3COO]-	579.09325	234.1
[M+Na-2H]-	541.05407	234.9
[M]+	520.07885	241.4
[M]-	520.07995	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.08668

229.8

[M+Na]+

543.06862

238.5

[M-H]-

519.07212

229.4

[M+NH4]+

538.11322

238.3

[M+K]+

559.04256

236.9

[M+H-H2O]+

503.07666

217.3

[M+HCOO]-

565.07760

231.7

[M+CH3COO]-

579.09325

234.1

[M+Na-2H]-

541.05407

234.9

[M]+

520.07885

241.4

[M]-

520.07995

241.4

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

Pseudohypericin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe