CID 71527863

1359764-39-8

Structural Information

Molecular Formula
C68H81O4P
SMILES
C1CCC(CC1)C2=CC(=C(C(=C2)C3CCCCC3)C4=CC5=CC=CC=C5C6=C4OP(=O)(OC7=C6C8=CC=CC=C8C=C7C9=C(C=C(C=C9C1CCCCC1)C1CCCCC1)C1CCCCC1)O)C1CCCCC1
InChI
InChI=1S/C68H81O4P/c69-73(70)71-67-61(63-57(47-27-11-3-12-28-47)41-53(45-23-7-1-8-24-45)42-58(63)48-29-13-4-14-30-48)39-51-35-19-21-37-55(51)65(67)66-56-38-22-20-36-52(56)40-62(68(66)72-73)64-59(49-31-15-5-16-32-49)43-54(46-25-9-2-10-26-46)44-60(64)50-33-17-6-18-34-50/h19-22,35-50H,1-18,23-34H2,(H,69,70)
InChIKey
XDXHWHCIFIGZGE-UHFFFAOYSA-N
Compound name
13-hydroxy-10,16-bis(2,4,6-tricyclohexylphenyl)-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

992.5872 Da
Monoisotopic Mass

23.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.59448 344.7
[M+Na]+ 1015.5764 356.1
[M+NH4]+ 1010.6210 351.1
[M+K]+ 1031.5504 340.4
[M-H]- 991.57992 361.5
[M+Na-2H]- 1013.5619 345.9
[M]+ 992.58665 351.5
[M]- 992.58775 351.5
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