PubChemLite - Chembl2386333 (C28H40O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H40O7/c1-15(2)14-35-24-17(4)16(3)11-18-12-20(29-5)25(31-7)27(33-9)22(18)23-19(24)13-21(30-6)26(32-8)28(23)34-10/h12-13,15-17,24H,11,14H2,1-10H3/t16-,17-,24+/m0/s1

InChIKey

VLURTMXFQXKLON-WOGXIUBCSA-N

Compound name

(8R,9S,10S)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-(2-methylpropoxy)tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene

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]+	489.28468	204.0
[M+Na]+	511.26662	208.8
[M-H]-	487.27012	206.4
[M+NH4]+	506.31122	208.7
[M+K]+	527.24056	209.0
[M+H-H2O]+	471.27466	198.5
[M+HCOO]-	533.27560	210.1
[M+CH3COO]-	547.29125	251.2
[M+Na-2H]-	509.25207	198.2
[M]+	488.27685	209.4
[M]-	488.27795	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.28468

204.0

[M+Na]+

511.26662

208.8

[M-H]-

487.27012

206.4

[M+NH4]+

506.31122

208.7

[M+K]+

527.24056

209.0

[M+H-H2O]+

471.27466

198.5

[M+HCOO]-

533.27560

210.1

[M+CH3COO]-

547.29125

251.2

[M+Na-2H]-

509.25207

198.2

[M]+

488.27685

209.4

[M]-

488.27795

209.4

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

Chembl2386333

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe