PubChemLite - Thamnosin (C30H28O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(C(CC1)(C)/C=C/C2=C(C=C3C(=C2)C=CC(=O)O3)OC)C4=C(C=C5C(=C4)C=CC(=O)O5)OC

InChI

InChI=1S/C30H28O6/c1-18-9-11-30(2,12-10-21-14-19-5-7-28(31)35-25(19)16-24(21)33-3)23(13-18)22-15-20-6-8-29(32)36-26(20)17-27(22)34-4/h5-8,10,12-17,23H,9,11H2,1-4H3/b12-10+

InChIKey

SWGAQLQAABDHGT-ZRDIBKRKSA-N

Compound name

7-methoxy-6-[(E)-2-[2-(7-methoxy-2-oxochromen-6-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]chromen-2-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]+	485.19588	221.3
[M+Na]+	507.17782	231.9
[M-H]-	483.18132	234.7
[M+NH4]+	502.22242	229.9
[M+K]+	523.15176	229.1
[M+H-H2O]+	467.18586	208.5
[M+HCOO]-	529.18680	238.0
[M+CH3COO]-	543.20245	230.8
[M+Na-2H]-	505.16327	224.1
[M]+	484.18805	229.3
[M]-	484.18915	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.19588

221.3

[M+Na]+

507.17782

231.9

[M-H]-

483.18132

234.7

[M+NH4]+

502.22242

229.9

[M+K]+

523.15176

229.1

[M+H-H2O]+

467.18586

208.5

[M+HCOO]-

529.18680

238.0

[M+CH3COO]-

543.20245

230.8

[M+Na-2H]-

505.16327

224.1

[M]+

484.18805

229.3

[M]-

484.18915

229.3

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

Thamnosin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe