CID 370671

Nsc644047

Structural Information

Molecular Formula
C27H29N5O6S2
SMILES
CS(=O)(=O)OCCN1CCN(CC1)C(=O)C2=CC=CC3=C(C4=CC=CC=C4N=C32)NC5=CC=C(C=C5)S(=O)(=O)N
InChI
InChI=1S/C27H29N5O6S2/c1-39(34,35)38-18-17-31-13-15-32(16-14-31)27(33)23-7-4-6-22-25(21-5-2-3-8-24(21)30-26(22)23)29-19-9-11-20(12-10-19)40(28,36)37/h2-12H,13-18H2,1H3,(H,29,30)(H2,28,36,37)
InChIKey
CQIGRWNKHVGXNG-UHFFFAOYSA-N
Compound name
2-[4-[9-(4-sulfamoylanilino)acridine-4-carbonyl]piperazin-1-yl]ethyl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.15594 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.16322 229.3
[M+Na]+ 606.14516 233.6
[M-H]- 582.14866 233.8
[M+NH4]+ 601.18976 229.1
[M+K]+ 622.11910 227.1
[M+H-H2O]+ 566.15320 219.1
[M+HCOO]- 628.15414 232.2
[M+CH3COO]- 642.16979 254.4
[M+Na-2H]- 604.13061 237.1
[M]+ 583.15539 231.9
[M]- 583.15649 231.9
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.