PubChemLite - 1,25-dihydroxy-19-norprevitamin d3 (C26H42O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H42O3/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/h8-10,15,18,21-24,27-29H,5-7,11-14,16-17H2,1-4H3/b10-9-/t18-,21-,22-,23-,24+,26-/m1/s1

InChIKey

PSOPCTKNOIODDD-GTBJOIOPSA-N

Compound name

(1R,3S)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-4-ene-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]+	403.32068	205.8
[M+Na]+	425.30262	206.9
[M-H]-	401.30612	207.0
[M+NH4]+	420.34722	219.6
[M+K]+	441.27656	200.8
[M+H-H2O]+	385.31066	200.4
[M+HCOO]-	447.31160	212.8
[M+CH3COO]-	461.32725	220.2
[M+Na-2H]-	423.28807	200.6
[M]+	402.31285	200.2
[M]-	402.31395	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.32068

205.8

[M+Na]+

425.30262

206.9

[M-H]-

401.30612

207.0

[M+NH4]+

420.34722

219.6

[M+K]+

441.27656

200.8

[M+H-H2O]+

385.31066

200.4

[M+HCOO]-

447.31160

212.8

[M+CH3COO]-

461.32725

220.2

[M+Na-2H]-

423.28807

200.6

[M]+

402.31285

200.2

[M]-

402.31395

200.2

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-norprevitamin d3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe