PubChemLite - Schembl9656035 (C27H28N6O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H28N6O6S/c1-38-24-12-3-18(15-19-17-30-27(29)31-26(19)28)16-25(24)39-14-2-13-32(20-4-6-22(7-5-20)33(34)35)21-8-10-23(11-9-21)40(36)37/h3-10,12,16-17H,2,11,13-15H2,1H3,(H4,28,29,30,31)

InChIKey

APURUEBFFGWRND-UHFFFAOYSA-N

Compound name

5-[[4-methoxy-3-[3-(4-nitro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)anilino)propoxy]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]+	565.18638	228.5
[M+Na]+	587.16832	229.3
[M-H]-	563.17182	237.8
[M+NH4]+	582.21292	226.9
[M+K]+	603.14226	219.8
[M+H-H2O]+	547.17636	218.8
[M+HCOO]-	609.17730	244.3
[M+CH3COO]-	623.19295	253.6
[M+Na-2H]-	585.15377	230.6
[M]+	564.17855	227.9
[M]-	564.17965	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.18638

228.5

[M+Na]+

587.16832

229.3

[M-H]-

563.17182

237.8

[M+NH4]+

582.21292

226.9

[M+K]+

603.14226

219.8

[M+H-H2O]+

547.17636

218.8

[M+HCOO]-

609.17730

244.3

[M+CH3COO]-

623.19295

253.6

[M+Na-2H]-

585.15377

230.6

[M]+

564.17855

227.9

[M]-

564.17965

227.9

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

Schembl9656035

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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