PubChemLite - (s)-3,3'-bis(2,4,6-trimethylphenyl)-1,1'-binaphthyl-2,2'-diyl hydrogenphosphate (C38H33O4P)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C)C2=CC3=CC=CC=C3C4=C2OP(=O)(OC5=C4C6=CC=CC=C6C=C5C7=C(C=C(C=C7C)C)C)O)C

InChI

InChI=1S/C38H33O4P/c1-21-15-23(3)33(24(4)16-21)31-19-27-11-7-9-13-29(27)35-36-30-14-10-8-12-28(30)20-32(34-25(5)17-22(2)18-26(34)6)38(36)42-43(39,40)41-37(31)35/h7-20H,1-6H3,(H,39,40)

InChIKey

BEHLZZISBCRGSO-UHFFFAOYSA-N

Compound name

13-hydroxy-10,16-bis(2,4,6-trimethylphenyl)-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]+	585.21898	259.8
[M+Na]+	607.20092	270.6
[M-H]-	583.20442	273.5
[M+NH4]+	602.24552	266.2
[M+K]+	623.17486	270.5
[M+H-H2O]+	567.20896	246.0
[M+HCOO]-	629.20990	275.3
[M+CH3COO]-	643.22555	266.2
[M+Na-2H]-	605.18637	255.1
[M]+	584.21115	263.3
[M]-	584.21225	263.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.21898

259.8

[M+Na]+

607.20092

270.6

[M-H]-

583.20442

273.5

[M+NH4]+

602.24552

266.2

[M+K]+

623.17486

270.5

[M+H-H2O]+

567.20896

246.0

[M+HCOO]-

629.20990

275.3

[M+CH3COO]-

643.22555

266.2

[M+Na-2H]-

605.18637

255.1

[M]+

584.21115

263.3

[M]-

584.21225

263.3

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

(s)-3,3'-bis(2,4,6-trimethylphenyl)-1,1'-binaphthyl-2,2'-diyl hydrogenphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe