PubChemLite - Nsc648071 (C34H30N4O6)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])OC(=O)/C=C/C3=CC=CC=C3)OC(=O)/C=C/C4=CC=CC=C4

InChI

InChI=1S/C34H30N4O6/c1-3-37(4-2)27-17-19-29(31(23-27)43-33(39)21-15-25-11-7-5-8-12-25)35-36-30-20-18-28(38(41)42)24-32(30)44-34(40)22-16-26-13-9-6-10-14-26/h5-24H,3-4H2,1-2H3/b21-15+,22-16+,36-35?

InChIKey

VFEIUJLBRFAALJ-SSYMMPMXSA-N

Compound name

[5-(diethylamino)-2-[[4-nitro-2-[(E)-3-phenylprop-2-enoyl]oxyphenyl]diazenyl]phenyl] (E)-3-phenylprop-2-enoate

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]+	591.22383	247.7
[M+Na]+	613.20577	246.5
[M-H]-	589.20927	261.7
[M+NH4]+	608.25037	248.3
[M+K]+	629.17971	239.1
[M+H-H2O]+	573.21381	236.5
[M+HCOO]-	635.21475	273.1
[M+CH3COO]-	649.23040	263.9
[M+Na-2H]-	611.19122	248.5
[M]+	590.21600	250.2
[M]-	590.21710	250.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.22383

247.7

[M+Na]+

613.20577

246.5

[M-H]-

589.20927

261.7

[M+NH4]+

608.25037

248.3

[M+K]+

629.17971

239.1

[M+H-H2O]+

573.21381

236.5

[M+HCOO]-

635.21475

273.1

[M+CH3COO]-

649.23040

263.9

[M+Na-2H]-

611.19122

248.5

[M]+

590.21600

250.2

[M]-

590.21710

250.2

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

Nsc648071

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe