PubChemLite - 32s296kgn1 (C29H43O4P)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC2=C(C(=C1)C(C)(C)C)OP(=O)(OC3=C(C2)C=C(C=C3C(C)(C)C)C(C)(C)C)O

InChI

InChI=1S/C29H43O4P/c1-26(2,3)20-14-18-13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)33-34(30,31)32-24(18)22(16-20)28(7,8)9/h14-17H,13H2,1-12H3,(H,30,31)

InChIKey

GGQHNQQPLWRNHD-UHFFFAOYSA-N

Compound name

1,3,7,9-tetratert-butyl-11-hydroxy-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-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]+	487.29718	204.3
[M+Na]+	509.27912	208.9
[M-H]-	485.28262	206.2
[M+NH4]+	504.32372	208.8
[M+K]+	525.25306	209.2
[M+H-H2O]+	469.28716	199.3
[M+HCOO]-	531.28810	208.8
[M+CH3COO]-	545.30375	248.7
[M+Na-2H]-	507.26457	202.0
[M]+	486.28935	206.6
[M]-	486.29045	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.29718

204.3

[M+Na]+

509.27912

208.9

[M-H]-

485.28262

206.2

[M+NH4]+

504.32372

208.8

[M+K]+

525.25306

209.2

[M+H-H2O]+

469.28716

199.3

[M+HCOO]-

531.28810

208.8

[M+CH3COO]-

545.30375

248.7

[M+Na-2H]-

507.26457

202.0

[M]+

486.28935

206.6

[M]-

486.29045

206.6

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

32s296kgn1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe