PubChemLite - 101684-66-6 (C33H45Cl2NO4)

Structural Information

Molecular Formula

SMILES

CC(C)CCOC1=CC=C(C=C1)C(=O)C(CC(=C)C(=O)C2=CC=C(C=C2)OCCC(C)C)CN(CCCl)CCCl

InChI

InChI=1S/C33H45Cl2NO4/c1-24(2)14-20-39-30-10-6-27(7-11-30)32(37)26(5)22-29(23-36(18-16-34)19-17-35)33(38)28-8-12-31(13-9-28)40-21-15-25(3)4/h6-13,24-25,29H,5,14-23H2,1-4H3

InChIKey

ABQCEYGWIPZCNY-UHFFFAOYSA-N

Compound name

2-[bis(2-chloroethyl)aminomethyl]-1,5-bis[4-(3-methylbutoxy)phenyl]-4-methylidenepentane-1,5-dione

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]+	590.27988	244.9
[M+Na]+	612.26182	244.7
[M-H]-	588.26532	249.6
[M+NH4]+	607.30642	249.3
[M+K]+	628.23576	239.0
[M+H-H2O]+	572.26986	236.3
[M+HCOO]-	634.27080	250.9
[M+CH3COO]-	648.28645	264.9
[M+Na-2H]-	610.24727	234.2
[M]+	589.27205	256.3
[M]-	589.27315	256.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.27988

244.9

[M+Na]+

612.26182

244.7

[M-H]-

588.26532

249.6

[M+NH4]+

607.30642

249.3

[M+K]+

628.23576

239.0

[M+H-H2O]+

572.26986

236.3

[M+HCOO]-

634.27080

250.9

[M+CH3COO]-

648.28645

264.9

[M+Na-2H]-

610.24727

234.2

[M]+

589.27205

256.3

[M]-

589.27315

256.3

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

101684-66-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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