PubChemLite - Albacarcin m (C27H28O9)

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)OC)OC)O)(C)O)O

InChI

InChI=1S/C27H28O9/c1-11-8-15-19(17(9-11)33-4)14-10-18(34-5)21-16(28)7-6-13(20(21)22(14)36-26(15)31)23-25(30)27(3,32)24(29)12(2)35-23/h6-10,12,23-25,28-30,32H,1-5H3

InChIKey

BJPYMDSMDBCKEP-UHFFFAOYSA-N

Compound name

1-hydroxy-10,12-dimethoxy-8-methyl-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]+	497.18062	220.4
[M+Na]+	519.16256	230.9
[M-H]-	495.16606	227.5
[M+NH4]+	514.20716	227.8
[M+K]+	535.13650	230.7
[M+H-H2O]+	479.17060	210.3
[M+HCOO]-	541.17154	228.7
[M+CH3COO]-	555.18719	242.7
[M+Na-2H]-	517.14801	221.8
[M]+	496.17279	228.7
[M]-	496.17389	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.18062

220.4

[M+Na]+

519.16256

230.9

[M-H]-

495.16606

227.5

[M+NH4]+

514.20716

227.8

[M+K]+

535.13650

230.7

[M+H-H2O]+

479.17060

210.3

[M+HCOO]-

541.17154

228.7

[M+CH3COO]-

555.18719

242.7

[M+Na-2H]-

517.14801

221.8

[M]+

496.17279

228.7

[M]-

496.17389

228.7

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

Albacarcin m

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe