PubChemLite - 97994-11-1 (C33H50O8P2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)OP2(=O)OCC3(CO2)COP(=O)(OC3)OC4=C(C=C(C=C4)C(C)(C)C)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C33H50O8P2/c1-29(2,3)23-13-15-27(25(17-23)31(7,8)9)40-42(34)36-19-33(20-37-42)21-38-43(35,39-22-33)41-28-16-14-24(30(4,5)6)18-26(28)32(10,11)12/h13-18H,19-22H2,1-12H3

InChIKey

UUGYQSGVIHEBQD-UHFFFAOYSA-N

Compound name

3,9-bis(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3lambda5,9lambda5-diphosphaspiro[5.5]undecane 3,9-dioxide

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]+	637.30538	251.8
[M+Na]+	659.28732	254.6
[M-H]-	635.29082	262.0
[M+NH4]+	654.33192	254.9
[M+K]+	675.26126	261.6
[M+H-H2O]+	619.29536	239.2
[M+HCOO]-	681.29630	265.0
[M+CH3COO]-	695.31195	266.9
[M+Na-2H]-	657.27277	256.4
[M]+	636.29755	258.3
[M]-	636.29865	258.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.30538

251.8

[M+Na]+

659.28732

254.6

[M-H]-

635.29082

262.0

[M+NH4]+

654.33192

254.9

[M+K]+

675.26126

261.6

[M+H-H2O]+

619.29536

239.2

[M+HCOO]-

681.29630

265.0

[M+CH3COO]-

695.31195

266.9

[M+Na-2H]-

657.27277

256.4

[M]+

636.29755

258.3

[M]-

636.29865

258.3

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

97994-11-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe