PubChemLite - Inecalcitol (C26H40O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C

InChI

InChI=1S/C26H40O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,6-8,11-12,14-17H2,1-4H3/b20-10+/t18-,21-,22-,23-,24-,26-/m1/s1

InChIKey

HHGRMHMXKPQNGF-WNSNRMDMSA-N

Compound name

(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-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]+	401.30504	208.6
[M+Na]+	423.28698	213.3
[M-H]-	399.29048	208.5
[M+NH4]+	418.33158	221.1
[M+K]+	439.26092	202.1
[M+H-H2O]+	383.29502	198.3
[M+HCOO]-	445.29596	209.5
[M+CH3COO]-	459.31161	221.1
[M+Na-2H]-	421.27243	201.4
[M]+	400.29721	194.5
[M]-	400.29831	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.30504

208.6

[M+Na]+

423.28698

213.3

[M-H]-

399.29048

208.5

[M+NH4]+

418.33158

221.1

[M+K]+

439.26092

202.1

[M+H-H2O]+

383.29502

198.3

[M+HCOO]-

445.29596

209.5

[M+CH3COO]-

459.31161

221.1

[M+Na-2H]-

421.27243

201.4

[M]+

400.29721

194.5

[M]-

400.29831

194.5

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

Inecalcitol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe