PubChemLite - 13-(bromomethyl-dimethyl-dioxo-propyl-[?]yl)tridecanal (C34H43BrO6)

Structural Information

Molecular Formula

SMILES

CCCC1=CC(=O)OC2=C3C(=C4C=CC(OC4=C12)(C)C)OC(=C(C3=O)CCCCCCCCCCCCC=O)CBr

InChI

InChI=1S/C34H43BrO6/c1-4-16-23-21-27(37)40-33-28(23)32-25(18-19-34(2,3)41-32)31-29(33)30(38)24(26(22-35)39-31)17-14-12-10-8-6-5-7-9-11-13-15-20-36/h18-21H,4-17,22H2,1-3H3

InChIKey

DAHWXYWXQPFNLU-UHFFFAOYSA-N

Compound name

13-[4-(bromomethyl)-16,16-dimethyl-6,10-dioxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,4,7,11,13,17-hexaen-5-yl]tridecanal

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]+	627.23158	254.9
[M+Na]+	649.21352	264.6
[M-H]-	625.21702	263.7
[M+NH4]+	644.25812	262.2
[M+K]+	665.18746	254.9
[M+H-H2O]+	609.22156	249.5
[M+HCOO]-	671.22250	265.2
[M+CH3COO]-	685.23815	263.1
[M+Na-2H]-	647.19897	255.8
[M]+	626.22375	287.0
[M]-	626.22485	287.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.23158

254.9

[M+Na]+

649.21352

264.6

[M-H]-

625.21702

263.7

[M+NH4]+

644.25812

262.2

[M+K]+

665.18746

254.9

[M+H-H2O]+

609.22156

249.5

[M+HCOO]-

671.22250

265.2

[M+CH3COO]-

685.23815

263.1

[M+Na-2H]-

647.19897

255.8

[M]+

626.22375

287.0

[M]-

626.22485

287.0

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

13-(bromomethyl-dimethyl-dioxo-propyl-[?]yl)tridecanal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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