PubChemLite - Nsc40279 (C34H42O6)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C(C=C2C(=C1C3=C(C4=CC(=C(C(=C4C=C3C)C(C)C)OC)OC)OC)OC)OC)OC)C(C)C

InChI

InChI=1S/C34H42O6/c1-17(2)27-21-13-19(5)29(31(37-9)23(21)15-25(35-7)33(27)39-11)30-20(6)14-22-24(32(30)38-10)16-26(36-8)34(40-12)28(22)18(3)4/h13-18H,1-12H3

InChIKey

PJUBHJXUFSDNKB-UHFFFAOYSA-N

Compound name

1,6,7-trimethoxy-3-methyl-5-propan-2-yl-2-(1,6,7-trimethoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)naphthalene

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]+	547.30544	240.8
[M+Na]+	569.28738	249.8
[M-H]-	545.29088	250.0
[M+NH4]+	564.33198	248.8
[M+K]+	585.26132	247.9
[M+H-H2O]+	529.29542	229.5
[M+HCOO]-	591.29636	256.6
[M+CH3COO]-	605.31201	264.7
[M+Na-2H]-	567.27283	234.6
[M]+	546.29761	256.5
[M]-	546.29871	256.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.30544

240.8

[M+Na]+

569.28738

249.8

[M-H]-

545.29088

250.0

[M+NH4]+

564.33198

248.8

[M+K]+

585.26132

247.9

[M+H-H2O]+

529.29542

229.5

[M+HCOO]-

591.29636

256.6

[M+CH3COO]-

605.31201

264.7

[M+Na-2H]-

567.27283

234.6

[M]+

546.29761

256.5

[M]-

546.29871

256.5

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

Nsc40279

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe