CID 71433585

898830-89-2

Structural Information

Molecular Formula
C52H72O5P2
SMILES
C1CCC2C(C1)CCC3C2C4C5CCCCC5CCC4OP(O3)C6=CC=CC=C6OC7=CC=CC=C7P8OC9CCC1CCCCC1C9C1C2CCCCC2CCC1O8
InChI
InChI=1S/C52H72O5P2/c1-5-17-37-33(13-1)25-29-43-49(37)50-38-18-6-2-14-34(38)26-30-44(50)55-58(54-43)47-23-11-9-21-41(47)53-42-22-10-12-24-48(42)59-56-45-31-27-35-15-3-7-19-39(35)51(45)52-40-20-8-4-16-36(40)28-32-46(52)57-59/h9-12,21-24,33-40,43-46,49-52H,1-8,13-20,25-32H2
InChIKey
IHNPHVDTLDUDEE-UHFFFAOYSA-N
Compound name
13-[2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosan-13-yl)phenoxy]phenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

838.4855 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.49278 243.9
[M+Na]+ 861.47472 238.3
[M-H]- 837.47822 251.3
[M+NH4]+ 856.51932 239.0
[M+K]+ 877.44866 234.3
[M+H-H2O]+ 821.48276 230.5
[M+HCOO]- 883.48370 234.6
[M+CH3COO]- 897.49935 239.1
[M+Na-2H]- 859.46017 226.7
[M]+ 838.48495 221.1
[M]- 838.48605 221.1
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.