PubChemLite - 851870-89-8 (C48H41NP2)

Structural Information

Molecular Formula

SMILES

C1C2=C(C3=CC=CC=C3C=C2)C4=C(CP1CCNCCP5CC6=C(C7=CC=CC=C7C=C6)C8=C(C5)C=CC9=CC=CC=C98)C=CC1=CC=CC=C14

InChI

InChI=1S/C48H41NP2/c1-5-13-41-33(9-1)17-21-37-29-50(30-38-22-18-34-10-2-6-14-42(34)46(38)45(37)41)27-25-49-26-28-51-31-39-23-19-35-11-3-7-15-43(35)47(39)48-40(32-51)24-20-36-12-4-8-16-44(36)48/h1-24,49H,25-32H2

InChIKey

VMLOJVKKOABMEO-UHFFFAOYSA-N

Compound name

2-(13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-[2-(13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)ethyl]ethanamine

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]+	694.27868	260.6
[M+Na]+	716.26062	267.7
[M-H]-	692.26412	270.6
[M+NH4]+	711.30522	266.2
[M+K]+	732.23456	260.4
[M+H-H2O]+	676.26866	251.5
[M+HCOO]-	738.26960	274.9
[M+CH3COO]-	752.28525	262.5
[M+Na-2H]-	714.24607	256.0
[M]+	693.27085	255.2
[M]-	693.27195	255.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

694.27868

260.6

[M+Na]+

716.26062

267.7

[M-H]-

692.26412

270.6

[M+NH4]+

711.30522

266.2

[M+K]+

732.23456

260.4

[M+H-H2O]+

676.26866

251.5

[M+HCOO]-

738.26960

274.9

[M+CH3COO]-

752.28525

262.5

[M+Na-2H]-

714.24607

256.0

[M]+

693.27085

255.2

[M]-

693.27195

255.2

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

851870-89-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe