PubChemLite - 7alpha-hydroxycholesterol (C27H46O2)

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]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C

InChI

InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1

InChIKey

OYXZMSRRJOYLLO-RVOWOUOISA-N

Compound name

(3S,7S,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]phenanthrene-3,7-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]+	403.35708	205.9
[M+Na]+	425.33902	212.6
[M+NH4]+	420.38362	217.1
[M+K]+	441.31296	203.4
[M-H]-	401.34252	207.6
[M+Na-2H]-	423.32447	205.2
[M]+	402.34925	207.4
[M]-	402.35035	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.35708

205.9

[M+Na]+

425.33902

212.6

[M+NH4]+

420.38362

217.1

[M+K]+

441.31296

203.4

[M-H]-

401.34252

207.6

[M+Na-2H]-

423.32447

205.2

[M]+

402.34925

207.4

[M]-

402.35035

207.4

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

7alpha-hydroxycholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe