PubChemLite - 126050-54-2 (C37H59O3P)

Structural Information

Molecular Formula

SMILES

CCCCC(CC)COP1OC2=C(CC3=C(O1)C(=CC(=C3)C(C)(C)C)C(C)(C)C)C=C(C=C2C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C37H59O3P/c1-15-17-18-25(16-2)24-38-41-39-32-26(20-28(34(3,4)5)22-30(32)36(9,10)11)19-27-21-29(35(6,7)8)23-31(33(27)40-41)37(12,13)14/h20-23,25H,15-19,24H2,1-14H3

InChIKey

LOMJGCFEVIUZMW-UHFFFAOYSA-N

Compound name

1,3,7,9-tetratert-butyl-11-(2-ethylhexoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine

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]+	583.42745	218.1
[M+Na]+	605.40939	220.7
[M-H]-	581.41289	219.8
[M+NH4]+	600.45399	220.3
[M+K]+	621.38333	220.7
[M+H-H2O]+	565.41743	212.2
[M+HCOO]-	627.41837	221.4
[M+CH3COO]-	641.43402	259.4
[M+Na-2H]-	603.39484	213.0
[M]+	582.41962	221.5
[M]-	582.42072	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.42745

218.1

[M+Na]+

605.40939

220.7

[M-H]-

581.41289

219.8

[M+NH4]+

600.45399

220.3

[M+K]+

621.38333

220.7

[M+H-H2O]+

565.41743

212.2

[M+HCOO]-

627.41837

221.4

[M+CH3COO]-

641.43402

259.4

[M+Na-2H]-

603.39484

213.0

[M]+

582.41962

221.5

[M]-

582.42072

221.5

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

126050-54-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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