PubChemLite - Nsc624920 (C30H34O5)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC=C(C(=O)C(=C1)OC)C(C2=CC=C(C=C2)OC)C3=CC=C(C=C(C3=O)OC)C(C)C

InChI

InChI=1S/C30H34O5/c1-18(2)21-10-14-24(29(31)26(16-21)34-6)28(20-8-12-23(33-5)13-9-20)25-15-11-22(19(3)4)17-27(35-7)30(25)32/h8-19,28H,1-7H3

InChIKey

WJFOTWNIPNNKTM-UHFFFAOYSA-N

Compound name

2-methoxy-7-[(6-methoxy-7-oxo-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)-(4-methoxyphenyl)methyl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-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]+	475.24791	212.5
[M+Na]+	497.22985	218.9
[M-H]-	473.23335	224.3
[M+NH4]+	492.27445	220.0
[M+K]+	513.20379	224.2
[M+H-H2O]+	457.23789	208.0
[M+HCOO]-	519.23883	229.7
[M+CH3COO]-	533.25448	242.5
[M+Na-2H]-	495.21530	207.7
[M]+	474.24008	215.9
[M]-	474.24118	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.24791

212.5

[M+Na]+

497.22985

218.9

[M-H]-

473.23335

224.3

[M+NH4]+

492.27445

220.0

[M+K]+

513.20379

224.2

[M+H-H2O]+

457.23789

208.0

[M+HCOO]-

519.23883

229.7

[M+CH3COO]-

533.25448

242.5

[M+Na-2H]-

495.21530

207.7

[M]+

474.24008

215.9

[M]-

474.24118

215.9

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

Nsc624920

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe