PubChemLite - (5z,7e)-(3s)-24,24-difluoro-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol (C27H42F2O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(C(C)(C)O)(F)F)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C

InChI

InChI=1S/C27H42F2O2/c1-18-8-11-22(30)17-21(18)10-9-20-7-6-15-26(5)23(12-13-24(20)26)19(2)14-16-27(28,29)25(3,4)31/h9-10,19,22-24,30-31H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22+,23-,24+,26-/m1/s1

InChIKey

LRNVEDCUBISUTC-CMOHYRQESA-N

Compound name

(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

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]+	437.32256	212.2
[M+Na]+	459.30450	212.7
[M-H]-	435.30800	211.3
[M+NH4]+	454.34910	225.1
[M+K]+	475.27844	205.4
[M+H-H2O]+	419.31254	205.8
[M+HCOO]-	481.31348	213.9
[M+CH3COO]-	495.32913	227.8
[M+Na-2H]-	457.28995	205.1
[M]+	436.31473	200.3
[M]-	436.31583	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.32256

212.2

[M+Na]+

459.30450

212.7

[M-H]-

435.30800

211.3

[M+NH4]+

454.34910

225.1

[M+K]+

475.27844

205.4

[M+H-H2O]+

419.31254

205.8

[M+HCOO]-

481.31348

213.9

[M+CH3COO]-

495.32913

227.8

[M+Na-2H]-

457.28995

205.1

[M]+

436.31473

200.3

[M]-

436.31583

200.3

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

(5z,7e)-(3s)-24,24-difluoro-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe