PubChemLite - (1r,3r)-5-[(2e)-3-{(1s,3r)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol (C24H32F6O3)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CC[C@H](C1(C)C)/C=C/C=C2C[C@H](C[C@@H](C2)O)O)CCC#CC(C(F)(F)F)(C(F)(F)F)O

InChI

InChI=1S/C24H32F6O3/c1-20(2)17(8-6-7-16-13-18(31)15-19(32)14-16)9-12-21(20,3)10-4-5-11-22(33,23(25,26)27)24(28,29)30/h6-8,17-19,31-33H,4,9-10,12-15H2,1-3H3/b8-6+/t17-,18-,19-,21+/m1/s1

InChIKey

PCHUQQNKOFNVDU-OSXMSNBXSA-N

Compound name

(1R,3R)-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-ynyl]cyclopentyl]prop-2-enylidene]cyclohexane-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]+	483.23284	209.1
[M+Na]+	505.21478	216.2
[M-H]-	481.21828	202.4
[M+NH4]+	500.25938	219.6
[M+K]+	521.18872	206.7
[M+H-H2O]+	465.22282	196.5
[M+HCOO]-	527.22376	206.4
[M+CH3COO]-	541.23941	230.0
[M+Na-2H]-	503.20023	204.6
[M]+	482.22501	191.4
[M]-	482.22611	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.23284

209.1

[M+Na]+

505.21478

216.2

[M-H]-

481.21828

202.4

[M+NH4]+

500.25938

219.6

[M+K]+

521.18872

206.7

[M+H-H2O]+

465.22282

196.5

[M+HCOO]-

527.22376

206.4

[M+CH3COO]-

541.23941

230.0

[M+Na-2H]-

503.20023

204.6

[M]+

482.22501

191.4

[M]-

482.22611

191.4

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

(1r,3r)-5-[(2e)-3-{(1s,3r)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe