PubChemLite - 8(14)a-homocalcitriol (C28H46O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/C2)C

InChI

InChI=1S/C28H46O3/c1-19(8-6-14-27(3,4)31)25-13-12-23-16-21(9-7-15-28(23,25)5)10-11-22-17-24(29)18-26(30)20(22)2/h10-11,19,23-26,29-31H,2,6-9,12-18H2,1,3-5H3/b21-10+,22-11-/t19-,23+,24-,25-,26+,28+/m1/s1

InChIKey

WGTOPFVLLJBMFZ-QXTVKLKRSA-N

Compound name

(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,8aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-8a-methyl-1,2,3,3a,4,6,7,8-octahydroazulen-5-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]+	431.35198	210.0
[M+Na]+	453.33392	208.6
[M-H]-	429.33742	211.8
[M+NH4]+	448.37852	221.7
[M+K]+	469.30786	205.0
[M+H-H2O]+	413.34196	205.6
[M+HCOO]-	475.34290	213.9
[M+CH3COO]-	489.35855	225.3
[M+Na-2H]-	451.31937	201.7
[M]+	430.34415	198.4
[M]-	430.34525	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.35198

210.0

[M+Na]+

453.33392

208.6

[M-H]-

429.33742

211.8

[M+NH4]+

448.37852

221.7

[M+K]+

469.30786

205.0

[M+H-H2O]+

413.34196

205.6

[M+HCOO]-

475.34290

213.9

[M+CH3COO]-

489.35855

225.3

[M+Na-2H]-

451.31937

201.7

[M]+

430.34415

198.4

[M]-

430.34525

198.4

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

8(14)a-homocalcitriol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe