PubChemLite - 874948-63-7 (C50H57O4P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C50H57O4P/c1-27(2)35-23-39(29(5)6)45(40(24-35)30(7)8)43-21-33-17-13-15-19-37(33)47-48-38-20-16-14-18-34(38)22-44(50(48)54-55(51,52)53-49(43)47)46-41(31(9)10)25-36(28(3)4)26-42(46)32(11)12/h13-32H,1-12H3,(H,51,52)

InChIKey

AGQAQYPGJDBIQR-UHFFFAOYSA-N

Compound name

13-hydroxy-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-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]+	753.40678	296.1
[M+Na]+	775.38872	299.0
[M-H]-	751.39222	307.0
[M+NH4]+	770.43332	295.1
[M+K]+	791.36266	302.3
[M+H-H2O]+	735.39676	282.8
[M+HCOO]-	797.39770	302.0
[M+CH3COO]-	811.41335	297.1
[M+Na-2H]-	773.37417	281.5
[M]+	752.39895	299.5
[M]-	752.40005	299.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

753.40678

296.1

[M+Na]+

775.38872

299.0

[M-H]-

751.39222

307.0

[M+NH4]+

770.43332

295.1

[M+K]+

791.36266

302.3

[M+H-H2O]+

735.39676

282.8

[M+HCOO]-

797.39770

302.0

[M+CH3COO]-

811.41335

297.1

[M+Na-2H]-

773.37417

281.5

[M]+

752.39895

299.5

[M]-

752.40005

299.5

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

874948-63-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe