PubChemLite - Calcitetrol (C27H44O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CC[C@H](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/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1

InChIKey

WFZKUWGUJVKMHC-UKBUZQLGSA-N

Compound name

(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dihydroxy-6-methylheptan-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]+	433.33125	209.0
[M+Na]+	455.31319	212.4
[M+NH4]+	450.35779	214.4
[M+K]+	471.28713	208.5
[M-H]-	431.31669	207.6
[M+Na-2H]-	453.29864	206.4
[M]+	432.32342	208.6
[M]-	432.32452	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.33125

209.0

[M+Na]+

455.31319

212.4

[M+NH4]+

450.35779

214.4

[M+K]+

471.28713

208.5

[M-H]-

431.31669

207.6

[M+Na-2H]-

453.29864

206.4

[M]+

432.32342

208.6

[M]-

432.32452

208.6

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

Calcitetrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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