PubChemLite - Albacarcin v (C28H28O9)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)C2=C3C(=C(C=C2)O)C(=CC4=C3OC(=O)C5=C4C(=CC(=C5)C=C)OC)OC)O)(C)O)O

InChI

InChI=1S/C28H28O9/c1-6-13-9-16-20(18(10-13)34-4)15-11-19(35-5)22-17(29)8-7-14(21(22)23(15)37-27(16)32)24-26(31)28(3,33)25(30)12(2)36-24/h6-12,24-26,29-31,33H,1H2,2-5H3

InChIKey

OMDANBMKOUVKAG-UHFFFAOYSA-N

Compound name

8-ethenyl-1-hydroxy-10,12-dimethoxy-4-(3,4,5-trihydroxy-4,6-dimethyloxan-2-yl)naphtho[1,2-c]isochromen-6-one

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]+	509.18062	223.5
[M+Na]+	531.16256	233.8
[M-H]-	507.16606	230.4
[M+NH4]+	526.20716	230.3
[M+K]+	547.13650	232.8
[M+H-H2O]+	491.17060	213.3
[M+HCOO]-	553.17154	231.6
[M+CH3COO]-	567.18719	245.1
[M+Na-2H]-	529.14801	224.5
[M]+	508.17279	231.4
[M]-	508.17389	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.18062

223.5

[M+Na]+

531.16256

233.8

[M-H]-

507.16606

230.4

[M+NH4]+

526.20716

230.3

[M+K]+

547.13650

232.8

[M+H-H2O]+

491.17060

213.3

[M+HCOO]-

553.17154

231.6

[M+CH3COO]-

567.18719

245.1

[M+Na-2H]-

529.14801

224.5

[M]+

508.17279

231.4

[M]-

508.17389

231.4

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

Albacarcin v

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe