19-hydroxy-10-methoxy-1,4,14,18,18-pentamethyl-2,7-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,9-triene-8,17-dione (C25H32O6)

Structural Information

Molecular Formula

SMILES

CC1=C2COC(=O)C2=C(C3=C1OC4(CCC5(C(C(=O)CCC5(C4C3)C)(C)C)O)C)OC

InChI

InChI=1S/C25H32O6/c1-13-15-12-30-21(27)18(15)20(29-6)14-11-16-23(4)8-7-17(26)22(2,3)25(23,28)10-9-24(16,5)31-19(13)14/h16,28H,7-12H2,1-6H3

InChIKey

XTSSAALSNSPVIH-UHFFFAOYSA-N

Compound name

19-hydroxy-10-methoxy-1,4,14,18,18-pentamethyl-2,7-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,9-triene-8,17-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]+	429.227156	196.0
[M+Na]+	451.209098	205.8
[M-H]-	427.212604	202.3
[M+NH4]+	446.253703	216.6
[M+K]+	467.183038	203.2
[M+H-H2O]+	411.217140	189.3
[M+HCOO]-	473.218081	201.6
[M+CH3COO]-	487.233731	205.3
[M+Na-2H]-	449.194546	199.4
[M]+	428.21933142	198.7
[M]-	428.22042858	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.227156

196.0

[M+Na]+

451.209098

205.8

[M-H]-

427.212604

202.3

[M+NH4]+

446.253703

216.6

[M+K]+

467.183038

203.2

[M+H-H2O]+

411.217140

189.3

[M+HCOO]-

473.218081

201.6

[M+CH3COO]-

487.233731

205.3

[M+Na-2H]-

449.194546

199.4

[M]+

428.21933142

198.7

[M]-

428.22042858

198.7

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

19-hydroxy-10-methoxy-1,4,14,18,18-pentamethyl-2,7-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,9-triene-8,17-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe