PubChemLite - Mf-592 (C34H33Cl2N3O6S)

Structural Information

Molecular Formula

SMILES

CCOC1=C2CN(C(=O)C2=C(C3=CC=CC=C31)OCC)C4=C(C=C(C=C4)CC5(CC5)NC(=O)NS(=O)(=O)C6=C(C=CC=C6Cl)Cl)C

InChI

InChI=1S/C34H33Cl2N3O6S/c1-4-44-29-22-9-6-7-10-23(22)30(45-5-2)28-24(29)19-39(32(28)40)27-14-13-21(17-20(27)3)18-34(15-16-34)37-33(41)38-46(42,43)31-25(35)11-8-12-26(31)36/h6-14,17H,4-5,15-16,18-19H2,1-3H3,(H2,37,38,41)

InChIKey

PSHRSSJDIYJFKV-UHFFFAOYSA-N

Compound name

1-(2,6-dichlorophenyl)sulfonyl-3-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]urea

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]+	682.15398	245.4
[M+Na]+	704.13592	253.0
[M-H]-	680.13942	256.7
[M+NH4]+	699.18052	246.1
[M+K]+	720.10986	247.2
[M+H-H2O]+	664.14396	239.0
[M+HCOO]-	726.14490	248.6
[M+CH3COO]-	740.16055	272.6
[M+Na-2H]-	702.12137	245.4
[M]+	681.14615	259.9
[M]-	681.14725	259.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

682.15398

245.4

[M+Na]+

704.13592

253.0

[M-H]-

680.13942

256.7

[M+NH4]+

699.18052

246.1

[M+K]+

720.10986

247.2

[M+H-H2O]+

664.14396

239.0

[M+HCOO]-

726.14490

248.6

[M+CH3COO]-

740.16055

272.6

[M+Na-2H]-

702.12137

245.4

[M]+

681.14615

259.9

[M]-

681.14725

259.9

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

Mf-592

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe