PubChemLite - Marlignan m (C23H30O7)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@@H]([C@H]1C)O)OC)O)OC)OC)OC)OC

InChI

InChI=1S/C23H30O7/c1-11-8-13-9-16(27-4)21(28-5)23(30-7)17(13)18-14(19(24)12(11)2)10-15(26-3)20(25)22(18)29-6/h9-12,19,24-25H,8H2,1-7H3/t11-,12-,19+/m0/s1

InChIKey

ZDZSZGNUOYULAW-SYTFOFBDSA-N

Compound name

(8R,9S,10S)-3,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-4,8-diol

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]+	419.20644	190.5
[M+Na]+	441.18838	196.2
[M-H]-	417.19188	192.3
[M+NH4]+	436.23298	196.1
[M+K]+	457.16232	195.9
[M+H-H2O]+	401.19642	185.8
[M+HCOO]-	463.19736	196.7
[M+CH3COO]-	477.21301	242.9
[M+Na-2H]-	439.17383	186.5
[M]+	418.19861	194.2
[M]-	418.19971	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.20644

190.5

[M+Na]+

441.18838

196.2

[M-H]-

417.19188

192.3

[M+NH4]+

436.23298

196.1

[M+K]+

457.16232

195.9

[M+H-H2O]+

401.19642

185.8

[M+HCOO]-

463.19736

196.7

[M+CH3COO]-

477.21301

242.9

[M+Na-2H]-

439.17383

186.5

[M]+

418.19861

194.2

[M]-

418.19971

194.2

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

Marlignan m

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe