PubChemLite - 64164-40-5 (C27H43FO2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H43FO2/c1-18(8-6-14-26(3,4)28)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(29)17-25(30)19(21)2/h10-11,18,22-25,29-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1

InChIKey

WVUJXBIZSSBSQK-NKMMMXOESA-N

Compound name

(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-fluoro-6-methylheptan-2-yl]-7a-methyl-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]+	419.33198	209.7
[M+Na]+	441.31392	210.6
[M-H]-	417.31742	210.3
[M+NH4]+	436.35852	223.6
[M+K]+	457.28786	203.0
[M+H-H2O]+	401.32196	203.6
[M+HCOO]-	463.32290	214.0
[M+CH3COO]-	477.33855	226.0
[M+Na-2H]-	439.29937	201.1
[M]+	418.32415	199.6
[M]-	418.32525	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.33198

209.7

[M+Na]+

441.31392

210.6

[M-H]-

417.31742

210.3

[M+NH4]+

436.35852

223.6

[M+K]+

457.28786

203.0

[M+H-H2O]+

401.32196

203.6

[M+HCOO]-

463.32290

214.0

[M+CH3COO]-

477.33855

226.0

[M+Na-2H]-

439.29937

201.1

[M]+

418.32415

199.6

[M]-

418.32525

199.6

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

64164-40-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe