49794-94-7 (C30H30O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C3C(=C1O)C(=O)C4=C(O3)C5=CC(=C(C=C5OC(=C(C)C)C4)O)O)C=CC(O2)(C)C)C

InChI

InChI=1S/C30H30O7/c1-14(2)7-8-16-25(33)24-26(34)19-12-22(15(3)4)35-23-13-21(32)20(31)11-18(23)27(19)36-29(24)17-9-10-30(5,6)37-28(16)17/h7,9-11,13,31-33H,8,12H2,1-6H3

InChIKey

PNKNNRLOQYRSCW-UHFFFAOYSA-N

Compound name

11,20,21-trihydroxy-7,7-dimethyl-10-(3-methylbut-2-enyl)-16-propan-2-ylidene-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3,5,9,11,18,20,22-octaen-13-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]+	503.206436	223.2
[M+Na]+	525.188378	231.7
[M-H]-	501.191884	230.4
[M+NH4]+	520.232983	230.6
[M+K]+	541.162318	234.4
[M+H-H2O]+	485.196420	216.8
[M+HCOO]-	547.197361	228.5
[M+CH3COO]-	561.213011	230.2
[M+Na-2H]-	523.173826	223.2
[M]+	502.19861142	226.5
[M]-	502.19970858	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.206436

223.2

[M+Na]+

525.188378

231.7

[M-H]-

501.191884

230.4

[M+NH4]+

520.232983

230.6

[M+K]+

541.162318

234.4

[M+H-H2O]+

485.196420

216.8

[M+HCOO]-

547.197361

228.5

[M+CH3COO]-

561.213011

230.2

[M+Na-2H]-

523.173826

223.2

[M]+

502.19861142

226.5

[M]-

502.19970858

226.5

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

49794-94-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe