PubChemLite - (1s)-1,23,25-trihydroxy-24-oxocalciol (C27H42O5)

Structural Information

Molecular Formula

SMILES

C[C@H](CC(C(=O)C(C)(C)O)O)[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/C27H42O5/c1-16(13-24(30)25(31)26(3,4)32)21-10-11-22-18(7-6-12-27(21,22)5)8-9-19-14-20(28)15-23(29)17(19)2/h8-9,16,20-24,28-30,32H,2,6-7,10-15H2,1,3-5H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24?,27-/m1/s1

InChIKey

ARRIBDAUGOLZSJ-QEEPAQDXSA-N

Compound name

(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,4-dihydroxy-2-methylheptan-3-one

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]+	447.31050	209.1
[M+Na]+	469.29244	211.6
[M+NH4]+	464.33704	213.5
[M+K]+	485.26638	209.2
[M-H]-	445.29594	206.8
[M+Na-2H]-	467.27789	205.9
[M]+	446.30267	208.1
[M]-	446.30377	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.31050

209.1

[M+Na]+

469.29244

211.6

[M+NH4]+

464.33704

213.5

[M+K]+

485.26638

209.2

[M-H]-

445.29594

206.8

[M+Na-2H]-

467.27789

205.9

[M]+

446.30267

208.1

[M]-

446.30377

208.1

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

(1s)-1,23,25-trihydroxy-24-oxocalciol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe