Iodocholesterol (131i) (C27H45IO)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C[131I])C

InChI

InChI=1S/C27H45IO/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h8,18-19,21-25,29H,5-7,9-17H2,1-4H3/t19-,21+,22+,23-,24+,25+,26-,27-/m1/s1/i28+4

InChIKey

FIOAEFCJGZJUPW-ODFYUTSGSA-N

Compound name

(3S,8S,9S,10S,13R,14S,17R)-10-((131I)iodomethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-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]+	517.260476	205.7
[M+Na]+	539.242418	199.8
[M-H]-	515.245924	199.7
[M+NH4]+	534.287023	219.3
[M+K]+	555.216358	199.1
[M+H-H2O]+	499.250460	195.4
[M+HCOO]-	561.251401	205.8
[M+CH3COO]-	575.267051	233.8
[M+Na-2H]-	537.227866	189.1
[M]+	516.25265142	196.3
[M]-	516.25374858	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.260476

205.7

[M+Na]+

539.242418

199.8

[M-H]-

515.245924

199.7

[M+NH4]+

534.287023

219.3

[M+K]+

555.216358

199.1

[M+H-H2O]+

499.250460

195.4

[M+HCOO]-

561.251401

205.8

[M+CH3COO]-

575.267051

233.8

[M+Na-2H]-

537.227866

189.1

[M]+

516.25265142

196.3

[M]-

516.25374858

196.3

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

Iodocholesterol (131i)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe