PubChemLite - 1133149-41-3 (C24H27F6NO2P2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@H](P1C2=C(C(=O)N(C2=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)P4[C@@H](CC[C@H]4C)C)C

InChI

InChI=1S/C24H27F6NO2P2/c1-12-5-6-13(2)34(12)19-20(35-14(3)7-8-15(35)4)22(33)31(21(19)32)18-10-16(23(25,26)27)9-17(11-18)24(28,29)30/h9-15H,5-8H2,1-4H3/t12-,13-,14-,15-/m1/s1

InChIKey

UPIFPFNHJKOVCW-KBUPBQIOSA-N

Compound name

1-[3,5-bis(trifluoromethyl)phenyl]-3,4-bis[(2R,5R)-2,5-dimethylphospholan-1-yl]pyrrole-2,5-dione

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]+	538.14943	221.7
[M+Na]+	560.13137	228.5
[M-H]-	536.13487	224.6
[M+NH4]+	555.17597	232.6
[M+K]+	576.10531	222.9
[M+H-H2O]+	520.13941	207.1
[M+HCOO]-	582.14035	239.6
[M+CH3COO]-	596.15600	251.0
[M+Na-2H]-	558.11682	204.3
[M]+	537.14160	214.0
[M]-	537.14270	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.14943

221.7

[M+Na]+

560.13137

228.5

[M-H]-

536.13487

224.6

[M+NH4]+

555.17597

232.6

[M+K]+

576.10531

222.9

[M+H-H2O]+

520.13941

207.1

[M+HCOO]-

582.14035

239.6

[M+CH3COO]-

596.15600

251.0

[M+Na-2H]-

558.11682

204.3

[M]+

537.14160

214.0

[M]-

537.14270

214.0

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

1133149-41-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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