PubChemLite - 24-dehydroprevitamin d3 (C27H42O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H42O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h8,10,12-13,21,24-26,28H,6-7,9,11,14-18H2,1-5H3/b13-12-/t21-,24-,25-,26+,27-/m1/s1

InChIKey

NBMBTEIQSCVAHQ-UMHODALSSA-N

Compound name

(1R)-3-[(Z)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol

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]+	383.33086	203.2
[M+Na]+	405.31280	204.7
[M-H]-	381.31630	206.9
[M+NH4]+	400.35740	219.1
[M+K]+	421.28674	197.7
[M+H-H2O]+	365.32084	196.5
[M+HCOO]-	427.32178	213.3
[M+CH3COO]-	441.33743	222.6
[M+Na-2H]-	403.29825	195.2
[M]+	382.32303	197.5
[M]-	382.32413	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.33086

203.2

[M+Na]+

405.31280

204.7

[M-H]-

381.31630

206.9

[M+NH4]+

400.35740

219.1

[M+K]+

421.28674

197.7

[M+H-H2O]+

365.32084

196.5

[M+HCOO]-

427.32178

213.3

[M+CH3COO]-

441.33743

222.6

[M+Na-2H]-

403.29825

195.2

[M]+

382.32303

197.5

[M]-

382.32413

197.5

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

24-dehydroprevitamin d3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe