PubChemLite - Schembl9655616 (C26H26N6O6S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OCCN(C3=CCC(=S(=O)=O)C=C3)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C26H26N6O6S/c1-37-23-11-2-17(14-18-16-29-26(28)30-25(18)27)15-24(23)38-13-12-31(19-3-5-21(6-4-19)32(33)34)20-7-9-22(10-8-20)39(35)36/h2-9,11,15-16H,10,12-14H2,1H3,(H4,27,28,29,30)

InChIKey

VFHMRMGDBHIJTC-UHFFFAOYSA-N

Compound name

5-[[4-methoxy-3-[2-(4-nitro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)anilino)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine

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]+	551.17073	224.5
[M+Na]+	573.15267	225.8
[M-H]-	549.15617	234.0
[M+NH4]+	568.19727	223.5
[M+K]+	589.12661	216.4
[M+H-H2O]+	533.16071	215.0
[M+HCOO]-	595.16165	240.6
[M+CH3COO]-	609.17730	250.8
[M+Na-2H]-	571.13812	227.0
[M]+	550.16290	223.6
[M]-	550.16400	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.17073

224.5

[M+Na]+

573.15267

225.8

[M-H]-

549.15617

234.0

[M+NH4]+

568.19727

223.5

[M+K]+

589.12661

216.4

[M+H-H2O]+

533.16071

215.0

[M+HCOO]-

595.16165

240.6

[M+CH3COO]-

609.17730

250.8

[M+Na-2H]-

571.13812

227.0

[M]+

550.16290

223.6

[M]-

550.16400

223.6

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

Schembl9655616

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe