PubChemLite - 1,25-dihydroxy-19-norvitamin d3 (C26H44O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(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/C26H44O3/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,5-8,11-17H2,1-4H3/b20-10+/t18-,21-,22-,23-,24+,26-/m1/s1

InChIKey

PKFBWEUIKKCWEW-WEZTXPJVSA-N

Compound name

(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-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]+	405.33632	207.3
[M+Na]+	427.31826	206.8
[M-H]-	403.32176	207.7
[M+NH4]+	422.36286	220.9
[M+K]+	443.29220	200.4
[M+H-H2O]+	387.32630	202.3
[M+HCOO]-	449.32724	211.5
[M+CH3COO]-	463.34289	219.7
[M+Na-2H]-	425.30371	200.3
[M]+	404.32849	198.1
[M]-	404.32959	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.33632

207.3

[M+Na]+

427.31826

206.8

[M-H]-

403.32176

207.7

[M+NH4]+

422.36286

220.9

[M+K]+

443.29220

200.4

[M+H-H2O]+

387.32630

202.3

[M+HCOO]-

449.32724

211.5

[M+CH3COO]-

463.34289

219.7

[M+Na-2H]-

425.30371

200.3

[M]+

404.32849

198.1

[M]-

404.32959

198.1

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

1,25-dihydroxy-19-norvitamin d3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe