CID 135483969

Nsc646971

Structural Information

Molecular Formula
C26H28N4O3S
SMILES
CCN(/N=C/1\CC2CN(CC=C2)C(=O)CC3=C1NC4=CC=CC=C34)S(=O)(=O)C5=CC=C(C=C5)C
InChI
InChI=1S/C26H28N4O3S/c1-3-30(34(32,33)20-12-10-18(2)11-13-20)28-24-15-19-7-6-14-29(17-19)25(31)16-22-21-8-4-5-9-23(21)27-26(22)24/h4-13,19,27H,3,14-17H2,1-2H3/b28-24+
InChIKey
SHXWWHSGFHUFOE-ZZIIXHQDSA-N
Compound name
N-ethyl-4-methyl-N-[(E)-(2-oxo-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-ylidene)amino]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.1882 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.19548 220.5
[M+Na]+ 499.17742 214.8
[M-H]- 475.18092 217.3
[M+NH4]+ 494.22202 217.4
[M+K]+ 515.15136 215.5
[M+H-H2O]+ 459.18546 208.6
[M+HCOO]- 521.18640 217.6
[M+CH3COO]- 535.20205 217.6
[M+Na-2H]- 497.16287 217.4
[M]+ 476.18765 217.3
[M]- 476.18875 217.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.