CID 99589

35193-63-6

Structural Information

Molecular Formula
C20H13O4P
SMILES
C1=CC=C2C(=C1)C=CC3=C2C4=C(C=CC5=CC=CC=C54)OP(=O)(O3)O
InChI
InChI=1S/C20H13O4P/c21-25(22)23-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)24-25/h1-12H,(H,21,22)
InChIKey
JEHUZVBIUCAMRZ-UHFFFAOYSA-N
Compound name
13-hydroxy-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

36
References

960
Patents

348.05515 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.06243 180.0
[M+Na]+ 371.04437 190.8
[M-H]- 347.04787 188.4
[M+NH4]+ 366.08897 195.6
[M+K]+ 387.01831 190.9
[M+H-H2O]+ 331.05241 171.5
[M+HCOO]- 393.05335 201.2
[M+CH3COO]- 407.06900 191.4
[M+Na-2H]- 369.02982 187.5
[M]+ 348.05460 181.8
[M]- 348.05570 181.8
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