PubChemLite - Nsc700588 (C24H25Cl2N3O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1Cl)C(=CCCCCN=[N+]=[N-])C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)C(=O)OC

InChI

InChI=1S/C24H25Cl2N3O6/c1-32-21-17(23(30)34-3)10-14(12-19(21)25)16(8-6-5-7-9-28-29-27)15-11-18(24(31)35-4)22(33-2)20(26)13-15/h8,10-13H,5-7,9H2,1-4H3

InChIKey

TVQKSCIIUJBJPS-UHFFFAOYSA-N

Compound name

methyl 5-[6-azido-1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)hex-1-enyl]-3-chloro-2-methoxybenzoate

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]+	522.11934	227.1
[M+Na]+	544.10128	232.4
[M-H]-	520.10478	234.9
[M+NH4]+	539.14588	234.6
[M+K]+	560.07522	223.5
[M+H-H2O]+	504.10932	223.2
[M+HCOO]-	566.11026	243.5
[M+CH3COO]-	580.12591	245.7
[M+Na-2H]-	542.08673	225.2
[M]+	521.11151	237.4
[M]-	521.11261	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.11934

227.1

[M+Na]+

544.10128

232.4

[M-H]-

520.10478

234.9

[M+NH4]+

539.14588

234.6

[M+K]+

560.07522

223.5

[M+H-H2O]+

504.10932

223.2

[M+HCOO]-

566.11026

243.5

[M+CH3COO]-

580.12591

245.7

[M+Na-2H]-

542.08673

225.2

[M]+

521.11151

237.4

[M]-

521.11261

237.4

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

Nsc700588

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe