Atocalcitol (C32H46O4)

Structural Information

Molecular Formula

SMILES

C[C@@H](COCC1=CC(=CC=C1)C(C)(C)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C

InChI

InChI=1S/C32H46O4/c1-21(19-36-20-23-8-6-10-26(16-23)31(3,4)35)28-13-14-29-24(9-7-15-32(28,29)5)11-12-25-17-27(33)18-30(34)22(25)2/h6,8,10-12,16,21,27-30,33-35H,2,7,9,13-15,17-20H2,1,3-5H3/b24-11+,25-12-/t21-,27+,28+,29-,30-,32+/m0/s1

InChIKey

CFIFSLBCJAXYTC-FJLAUVHZSA-N

Compound name

trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-1-[[3-(2-hydroxypropan-2-yl)phenyl]methoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-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]+	495.346876	227.2
[M+Na]+	517.328818	227.0
[M-H]-	493.332324	230.9
[M+NH4]+	512.373423	236.7
[M+K]+	533.302758	219.7
[M+H-H2O]+	477.336860	220.4
[M+HCOO]-	539.337801	231.0
[M+CH3COO]-	553.353451	237.8
[M+Na-2H]-	515.314266	218.4
[M]+	494.33905142	219.0
[M]-	494.34014858	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.346876

227.2

[M+Na]+

517.328818

227.0

[M-H]-

493.332324

230.9

[M+NH4]+

512.373423

236.7

[M+K]+

533.302758

219.7

[M+H-H2O]+

477.336860

220.4

[M+HCOO]-

539.337801

231.0

[M+CH3COO]-

553.353451

237.8

[M+Na-2H]-

515.314266

218.4

[M]+

494.33905142

219.0

[M]-

494.34014858

219.0

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

Atocalcitol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe