PubChemLite - 791616-62-1 (C36H17F12O4P)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=C(C3=C2C4=C(C(=CC5=CC=CC=C54)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F)OP(=O)(O3)O)C7=CC(=CC(=C7)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C36H17F12O4P/c37-33(38,39)21-9-19(10-22(15-21)34(40,41)42)27-13-17-5-1-3-7-25(17)29-30-26-8-4-2-6-18(26)14-28(32(30)52-53(49,50)51-31(27)29)20-11-23(35(43,44)45)16-24(12-20)36(46,47)48/h1-16H,(H,49,50)

InChIKey

DQORDVSQWPKAQJ-UHFFFAOYSA-N

Compound name

10,16-bis[3,5-bis(trifluoromethyl)phenyl]-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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	773.07454	180.2
[M+Na]+	795.05648	181.5
[M+NH4]+	790.10108	179.9
[M+K]+	811.03042	180.3
[M-H]-	771.05998	177.6
[M+Na-2H]-	793.04193	180.4
[M]+	772.06671	179.6
[M]-	772.06781	179.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

773.07454

180.2

[M+Na]+

795.05648

181.5

[M+NH4]+

790.10108

179.9

[M+K]+

811.03042

180.3

[M-H]-

771.05998

177.6

[M+Na-2H]-

793.04193

180.4

[M]+

772.06671

179.6

[M]-

772.06781

179.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

791616-62-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe