PubChemLite - Cholesteryl chloroformate (C28H45ClO2)

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)OC(=O)Cl)C)C

InChI

InChI=1S/C28H45ClO2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-26(29)30)13-15-27(20,4)25(22)14-16-28(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,27+,28-/m1/s1

InChIKey

QNEPTKZEXBPDLF-JDTILAPWSA-N

Compound name

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonochloridate

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]+	449.31810	213.8
[M+Na]+	471.30004	221.5
[M+NH4]+	466.34464	225.3
[M+K]+	487.27398	211.2
[M-H]-	447.30354	215.9
[M+Na-2H]-	469.28549	213.9
[M]+	448.31027	215.9
[M]-	448.31137	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.31810

213.8

[M+Na]+

471.30004

221.5

[M+NH4]+

466.34464

225.3

[M+K]+

487.27398

211.2

[M-H]-

447.30354

215.9

[M+Na-2H]-

469.28549

213.9

[M]+

448.31027

215.9

[M]-

448.31137

215.9

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

Cholesteryl chloroformate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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