PubChemLite - Brn 5841077 (C23H34N6O6S)

Structural Information

Molecular Formula

SMILES

CN(C)CC1=CC=C(O1)CSCCNC2=C(C=C(C(=C2)NCCCN3CCOCC3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C23H34N6O6S/c1-26(2)16-18-4-5-19(35-18)17-36-13-7-25-21-14-20(22(28(30)31)15-23(21)29(32)33)24-6-3-8-27-9-11-34-12-10-27/h4-5,14-15,24-25H,3,6-13,16-17H2,1-2H3

InChIKey

YCFVMRRJBBQZHF-UHFFFAOYSA-N

Compound name

3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-(3-morpholin-4-ylpropyl)-4,6-dinitrobenzene-1,3-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]+	523.23338	223.7
[M+Na]+	545.21532	219.8
[M-H]-	521.21882	232.0
[M+NH4]+	540.25992	224.3
[M+K]+	561.18926	209.7
[M+H-H2O]+	505.22336	220.5
[M+HCOO]-	567.22430	239.0
[M+CH3COO]-	581.23995	241.6
[M+Na-2H]-	543.20077	227.7
[M]+	522.22555	221.8
[M]-	522.22665	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.23338

223.7

[M+Na]+

545.21532

219.8

[M-H]-

521.21882

232.0

[M+NH4]+

540.25992

224.3

[M+K]+

561.18926

209.7

[M+H-H2O]+

505.22336

220.5

[M+HCOO]-

567.22430

239.0

[M+CH3COO]-

581.23995

241.6

[M+Na-2H]-

543.20077

227.7

[M]+

522.22555

221.8

[M]-

522.22665

221.8

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

Brn 5841077

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe