CID 385756

Nsc677150

Structural Information

Molecular Formula
C33H29N9O5S2
SMILES
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC3=C4C=C(C=CC4=NC5=CC=CC=C53)C(=O)NC6=CC=C(C=C6)S(=O)(=O)N=C(N)N)C
InChI
InChI=1S/C33H29N9O5S2/c1-19-17-20(2)37-33(36-19)42-49(46,47)25-12-8-22(9-13-25)38-30-26-5-3-4-6-28(26)40-29-16-7-21(18-27(29)30)31(43)39-23-10-14-24(15-11-23)48(44,45)41-32(34)35/h3-18H,1-2H3,(H,38,40)(H,39,43)(H4,34,35,41)(H,36,37,42)
InChIKey
SCVSTVLLILBLTF-UHFFFAOYSA-N
Compound name
N-[4-(diaminomethylideneamino)sulfonylphenyl]-9-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]acridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

695.1733 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.18058 245.1
[M+Na]+ 718.16252 248.8
[M-H]- 694.16602 253.7
[M+NH4]+ 713.20712 239.7
[M+K]+ 734.13646 242.5
[M+H-H2O]+ 678.17056 233.6
[M+HCOO]- 740.17150 254.3
[M+CH3COO]- 754.18715 247.5
[M+Na-2H]- 716.14797 271.4
[M]+ 695.17275 297.0
[M]- 695.17385 297.0
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.