CID 393579

Nsc695650

Structural Information

Molecular Formula
C24H40N8P2S2
SMILES
C1CN2CCN3P24(N1CCN4CC3)SCC5=CC=CC=C5CSP678N9CCN6CCN7CCN8CC9
InChI
InChI=1S/C24H40N8P2S2/c1-2-4-24(22-36-34-29-13-14-30(34)17-18-32(34)20-19-31(34)16-15-29)23(3-1)21-35-33-25-5-6-26(33)9-10-28(33)12-11-27(33)8-7-25/h1-4H,5-22H2
InChIKey
OYVLUPXAGFSSPF-UHFFFAOYSA-N
Compound name
13-[[2-(1,4,7,10-tetraza-13lambda5-phosphatetracyclo[5.5.1.04,13.010,13]tridecan-13-ylsulfanylmethyl)phenyl]methylsulfanyl]-1,4,7,10-tetraza-13lambda5-phosphatetracyclo[5.5.1.04,13.010,13]tridecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.22925 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.23653 171.3
[M+Na]+ 589.21847 172.9
[M-H]- 565.22197 178.9
[M+NH4]+ 584.26307 186.5
[M+K]+ 605.19241 181.5
[M+H-H2O]+ 549.22651 167.5
[M+HCOO]- 611.22745 180.8
[M+CH3COO]- 625.24310 178.3
[M+Na-2H]- 587.20392 148.8
[M]+ 566.22870 173.4
[M]- 566.22980 173.4
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.