PubChemLite - Cholesterol formate (C28H46O2)

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)C)C

InChI

InChI=1S/C28H46O2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-18-29)13-15-27(21,4)26(23)14-16-28(24,25)5/h9,18-20,22-26H,6-8,10-17H2,1-5H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

InChIKey

YEYCQJVCAMFWCO-PXBBAZSNSA-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] formate

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]+	415.35708	210.3
[M+Na]+	437.33902	217.5
[M+NH4]+	432.38362	221.7
[M+K]+	453.31296	207.2
[M-H]-	413.34252	212.6
[M+Na-2H]-	435.32447	210.5
[M]+	414.34925	212.1
[M]-	414.35035	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.35708

210.3

[M+Na]+

437.33902

217.5

[M+NH4]+

432.38362

221.7

[M+K]+

453.31296

207.2

[M-H]-

413.34252

212.6

[M+Na-2H]-

435.32447

210.5

[M]+

414.34925

212.1

[M]-

414.35035

212.1

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

Cholesterol formate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe