1-hydroxyprevitamin d3 diacetate (C31H48O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C[C@H](C[C@@H]1OC(=O)C)OC(=O)C)/C=C\C2=CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C

InChI

InChI=1S/C31H48O4/c1-20(2)10-8-11-21(3)28-15-16-29-25(12-9-17-31(28,29)7)13-14-26-18-27(34-23(5)32)19-30(22(26)4)35-24(6)33/h12-14,20-21,27-30H,8-11,15-19H2,1-7H3/b14-13-/t21-,27-,28-,29+,30+,31-/m1/s1

InChIKey

YLYNCPGDKZTDMI-OSGXNWEKSA-N

Compound name

[(1R,5S)-3-[(Z)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-acetyloxy-4-methylcyclohex-3-en-1-yl] acetate

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]+	485.362536	225.8
[M+Na]+	507.344478	226.1
[M-H]-	483.347984	230.4
[M+NH4]+	502.389083	238.0
[M+K]+	523.318418	222.0
[M+H-H2O]+	467.352520	219.1
[M+HCOO]-	529.353461	234.6
[M+CH3COO]-	543.369111	244.5
[M+Na-2H]-	505.329926	214.4
[M]+	484.35471142	226.2
[M]-	484.35580858	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.362536

225.8

[M+Na]+

507.344478

226.1

[M-H]-

483.347984

230.4

[M+NH4]+

502.389083

238.0

[M+K]+

523.318418

222.0

[M+H-H2O]+

467.352520

219.1

[M+HCOO]-

529.353461

234.6

[M+CH3COO]-

543.369111

244.5

[M+Na-2H]-

505.329926

214.4

[M]+

484.35471142

226.2

[M]-

484.35580858

226.2

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

1-hydroxyprevitamin d3 diacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe