CID 64626

135732-03-5

Structural Information

Molecular Formula
C42H62N2O10P2
SMILES
CCOP(=O)(NC12CC3CC(C1)CC(C3)C2)OC4=CC=CC=C4OCCOCCOCCOC5=CC=CC=C5OP(=O)(NC67CC8CC(C6)CC(C8)C7)OCC
InChI
InChI=1S/C42H62N2O10P2/c1-3-51-55(45,43-41-25-31-19-32(26-41)21-33(20-31)27-41)53-39-11-7-5-9-37(39)49-17-15-47-13-14-48-16-18-50-38-10-6-8-12-40(38)54-56(46,52-4-2)44-42-28-34-22-35(29-42)24-36(23-34)30-42/h5-12,31-36H,3-4,13-30H2,1-2H3,(H,43,45)(H,44,46)
InChIKey
KSQCDOQUSHATIB-UHFFFAOYSA-N
Compound name
N-[[2-[2-[2-[2-[2-[(1-adamantylamino)-ethoxyphosphoryl]oxyphenoxy]ethoxy]ethoxy]ethoxy]phenoxy]-ethoxyphosphoryl]adamantan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.388 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.39528 277.8
[M+Na]+ 839.37722 280.7
[M+NH4]+ 834.42182 278.7
[M+K]+ 855.35116 283.1
[M-H]- 815.38072 275.3
[M+Na-2H]- 837.36267 283.2
[M]+ 816.38745 277.5
[M]- 816.38855 277.5
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.