CID 3004086

Nsc626151

Structural Information

Molecular Formula
C34H32N6S2
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC(=S)NCCCCCCNC(=S)NC4=C5C=CC=CC5=NC6=CC=CC=C64
InChI
InChI=1S/C34H32N6S2/c41-33(39-31-23-13-3-7-17-27(23)37-28-18-8-4-14-24(28)31)35-21-11-1-2-12-22-36-34(42)40-32-25-15-5-9-19-29(25)38-30-20-10-6-16-26(30)32/h3-10,13-20H,1-2,11-12,21-22H2,(H2,35,37,39,41)(H2,36,38,40,42)
InChIKey
AENUNLQZPTXCFH-UHFFFAOYSA-N
Compound name
1-acridin-9-yl-3-[6-(acridin-9-ylcarbamothioylamino)hexyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.213 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.22028 218.4
[M+Na]+ 611.20222 223.5
[M-H]- 587.20572 222.6
[M+NH4]+ 606.24682 222.1
[M+K]+ 627.17616 212.4
[M+H-H2O]+ 571.21026 207.9
[M+HCOO]- 633.21120 227.2
[M+CH3COO]- 647.22685 222.7
[M+Na-2H]- 609.18767 230.2
[M]+ 588.21245 222.3
[M]- 588.21355 222.3
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.