PubChemLite - 27864-29-5 (C36H42O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H42O8/c1-17(2)25-21-13-19(5)27(33(41-9)29(21)23(15-37)31(39-7)35(25)43-11)28-20(6)14-22-26(18(3)4)36(44-12)32(40-8)24(16-38)30(22)34(28)42-10/h13-18H,1-12H3

InChIKey

UBNXLZMXWUQSCB-UHFFFAOYSA-N

Compound name

7-(8-formyl-1,6,7-trimethoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde

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]+	603.29524	250.4
[M+Na]+	625.27718	259.7
[M-H]-	601.28068	259.7
[M+NH4]+	620.32178	256.0
[M+K]+	641.25112	258.8
[M+H-H2O]+	585.28522	238.8
[M+HCOO]-	647.28616	265.8
[M+CH3COO]-	661.30181	276.1
[M+Na-2H]-	623.26263	242.7
[M]+	602.28741	268.9
[M]-	602.28851	268.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.29524

250.4

[M+Na]+

625.27718

259.7

[M-H]-

601.28068

259.7

[M+NH4]+

620.32178

256.0

[M+K]+

641.25112

258.8

[M+H-H2O]+

585.28522

238.8

[M+HCOO]-

647.28616

265.8

[M+CH3COO]-

661.30181

276.1

[M+Na-2H]-

623.26263

242.7

[M]+

602.28741

268.9

[M]-

602.28851

268.9

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

27864-29-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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