PubChemLite - Protohypericin (C30H18O8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C(=C5C6=CC(=CC(=O)C6=C(C7=C(C=C(C4=C57)O)O)O)C)C2=C1)O)O)O

InChI

InChI=1S/C30H18O8/c1-9-3-11-19(13(31)5-9)29(37)25-17(35)7-15(33)23-24-16(34)8-18(36)26-28(24)22(21(11)27(23)25)12-4-10(2)6-14(32)20(12)30(26)38/h3-8,33-38H,1-2H3

InChIKey

DPKVSJZTYNGFAW-UHFFFAOYSA-N

Compound name

9,11,13,16,18,20-hexahydroxy-5,24-dimethylheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3,5,8,10,12,14(28),15(27),16,18,20,23,25-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]+	507.10744	224.4
[M+Na]+	529.08938	236.7
[M-H]-	505.09288	227.5
[M+NH4]+	524.13398	233.4
[M+K]+	545.06332	232.9
[M+H-H2O]+	489.09742	213.0
[M+HCOO]-	551.09836	231.8
[M+CH3COO]-	565.11401	231.1
[M+Na-2H]-	527.07483	228.8
[M]+	506.09961	234.0
[M]-	506.10071	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.10744

224.4

[M+Na]+

529.08938

236.7

[M-H]-

505.09288

227.5

[M+NH4]+

524.13398

233.4

[M+K]+

545.06332

232.9

[M+H-H2O]+

489.09742

213.0

[M+HCOO]-

551.09836

231.8

[M+CH3COO]-

565.11401

231.1

[M+Na-2H]-

527.07483

228.8

[M]+

506.09961

234.0

[M]-

506.10071

234.0

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

Protohypericin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe