CID 10886035

712352-08-4

Structural Information

Molecular Formula
C36H30NO2P
SMILES
C[C@H](C1=CC=CC=C1)N([C@H](C)C2=CC=CC=C2)P3OC4=C(C5=CC=CC=C5C=C4)C6=C(O3)C=CC7=CC=CC=C76
InChI
InChI=1S/C36H30NO2P/c1-25(27-13-5-3-6-14-27)37(26(2)28-15-7-4-8-16-28)40-38-33-23-21-29-17-9-11-19-31(29)35(33)36-32-20-12-10-18-30(32)22-24-34(36)39-40/h3-26H,1-2H3/t25-,26-/m1/s1
InChIKey
LKZPDRCMCSBQFN-CLJLJLNGSA-N
Compound name
N,N-bis[(1R)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

39
Patents

539.2014 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.20868 239.8
[M+Na]+ 562.19062 245.4
[M-H]- 538.19412 253.5
[M+NH4]+ 557.23522 245.1
[M+K]+ 578.16456 245.6
[M+H-H2O]+ 522.19866 227.7
[M+HCOO]- 584.19960 259.3
[M+CH3COO]- 598.21525 246.1
[M+Na-2H]- 560.17607 240.3
[M]+ 539.20085 240.9
[M]- 539.20195 240.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe