CID 4575977

Didansyl-1,3-diaminopropane

Structural Information

Molecular Formula
C27H32N4O4S2
SMILES
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCNS(=O)(=O)C3=CC=CC4=C3C=CC=C4N(C)C
InChI
InChI=1S/C27H32N4O4S2/c1-30(2)24-14-5-12-22-20(24)10-7-16-26(22)36(32,33)28-18-9-19-29-37(34,35)27-17-8-11-21-23(27)13-6-15-25(21)31(3)4/h5-8,10-17,28-29H,9,18-19H2,1-4H3
InChIKey
GVQXAPGVWXVSSZ-UHFFFAOYSA-N
Compound name
5-(dimethylamino)-N-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]naphthalene-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

540.1865 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.19378 221.7
[M+Na]+ 563.17572 232.0
[M+NH4]+ 558.22032 227.4
[M+K]+ 579.14966 222.2
[M-H]- 539.17922 227.3
[M+Na-2H]- 561.16117 230.1
[M]+ 540.18595 225.7
[M]- 540.18705 225.7
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

patents stripe