PubChemLite - Nsc645527 (C32H30F6N2O8)

Structural Information

Molecular Formula

SMILES

COC(=O)C(C#CCCCCC#CC(C(=O)OC)(C(F)(F)F)NC(=O)OCC1=CC=CC=C1)(C(F)(F)F)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C32H30F6N2O8/c1-45-25(41)29(31(33,34)35,39-27(43)47-21-23-15-9-7-10-16-23)19-13-5-3-4-6-14-20-30(26(42)46-2,32(36,37)38)40-28(44)48-22-24-17-11-8-12-18-24/h7-12,15-18H,3-6,21-22H2,1-2H3,(H,39,43)(H,40,44)

InChIKey

KEYPNBNTAABJBW-UHFFFAOYSA-N

Compound name

dimethyl 2,11-bis(phenylmethoxycarbonylamino)-2,11-bis(trifluoromethyl)dodeca-3,9-diynedioate

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]+	685.19788	242.5
[M+Na]+	707.17982	244.8
[M-H]-	683.18332	237.7
[M+NH4]+	702.22442	271.6
[M+K]+	723.15376	241.6
[M+H-H2O]+	667.18786	222.4
[M+HCOO]-	729.18880	272.9
[M+CH3COO]-	743.20445	262.7
[M+Na-2H]-	705.16527	237.2
[M]+	684.19005	231.1
[M]-	684.19115	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

685.19788

242.5

[M+Na]+

707.17982

244.8

[M-H]-

683.18332

237.7

[M+NH4]+

702.22442

271.6

[M+K]+

723.15376

241.6

[M+H-H2O]+

667.18786

222.4

[M+HCOO]-

729.18880

272.9

[M+CH3COO]-

743.20445

262.7

[M+Na-2H]-

705.16527

237.2

[M]+

684.19005

231.1

[M]-

684.19115

231.1

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

Nsc645527

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe