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 302.6
[M+Na]+ 839.37722 304.3
[M-H]- 815.38072 297.5
[M+NH4]+ 834.42182 302.3
[M+K]+ 855.35116 300.7
[M+H-H2O]+ 799.38526 292.4
[M+HCOO]- 861.38620 303.1
[M+CH3COO]- 875.40185 299.6
[M+Na-2H]- 837.36267 307.6
[M]+ 816.38745 307.3
[M]- 816.38855 307.3
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.