PubChemLite - St232 cpd (C27H38F6O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CC(CC(C(F)(F)F)(C(F)(F)F)O)O)[C@H]1CCC\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CC(C3=C)O)O)C

InChI

InChI=1S/C27H38F6O4/c1-15(11-20(35)14-25(37,26(28,29)30)27(31,32)33)21-8-9-22-17(5-4-10-24(21,22)3)6-7-18-12-19(34)13-23(36)16(18)2/h6-7,15,19-23,34-37H,2,4-5,8-14H2,1,3H3/b17-6+,18-7-/t15-,19-,20?,21-,22?,23?,24-/m1/s1

InChIKey

SVMOCCGIPIDIDM-IWZDEJHGSA-N

Compound name

(1R,5Z)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-4,6-dihydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

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]+	541.27474	227.5
[M+Na]+	563.25668	228.3
[M-H]-	539.26018	219.2
[M+NH4]+	558.30128	234.7
[M+K]+	579.23062	221.1
[M+H-H2O]+	523.26472	219.8
[M+HCOO]-	585.26566	220.0
[M+CH3COO]-	599.28131	239.8
[M+Na-2H]-	561.24213	218.8
[M]+	540.26691	209.5
[M]-	540.26801	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.27474

227.5

[M+Na]+

563.25668

228.3

[M-H]-

539.26018

219.2

[M+NH4]+

558.30128

234.7

[M+K]+

579.23062

221.1

[M+H-H2O]+

523.26472

219.8

[M+HCOO]-

585.26566

220.0

[M+CH3COO]-

599.28131

239.8

[M+Na-2H]-

561.24213

218.8

[M]+

540.26691

209.5

[M]-

540.26801

209.5

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

St232 cpd

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe