CID 370673

Nsc644049

Structural Information

Molecular Formula
C28H31N7O6S2
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=C(N)N
InChI
InChI=1S/C28H31N7O6S2/c1-42(37,38)41-18-17-34-13-15-35(16-14-34)27(36)23-7-4-6-22-25(21-5-2-3-8-24(21)32-26(22)23)31-19-9-11-20(12-10-19)43(39,40)33-28(29)30/h2-12H,13-18H2,1H3,(H,31,32)(H4,29,30,33)
InChIKey
ZHXGKOSHQAJFSQ-UHFFFAOYSA-N
Compound name
2-[4-[9-[4-(diaminomethylideneamino)sulfonylanilino]acridine-4-carbonyl]piperazin-1-yl]ethyl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

625.17773 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.18501 232.7
[M+Na]+ 648.16695 234.9
[M-H]- 624.17045 237.5
[M+NH4]+ 643.21155 230.4
[M+K]+ 664.14089 229.4
[M+H-H2O]+ 608.17499 222.5
[M+HCOO]- 670.17593 237.2
[M+CH3COO]- 684.19158 268.8
[M+Na-2H]- 646.15240 242.3
[M]+ 625.17718 234.0
[M]- 625.17828 234.0
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.