CID 5283771

6-methylvitamin d3 / 6-methylcholecalciferol

Structural Information

Molecular Formula
C28H46O
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C(=C/3\C[C@H](CCC3=C)O)\C)C
InChI
InChI=1S/C28H46O/c1-19(2)9-7-10-21(4)26-14-15-27-23(11-8-16-28(26,27)6)17-22(5)25-18-24(29)13-12-20(25)3/h17,19,21,24,26-27,29H,3,7-16,18H2,1-2,4-6H3/b23-17+,25-22-/t21-,24+,26-,27+,28-/m1/s1
InChIKey
IPTVHOFZPYPBSY-DGOOAFQXSA-N
Compound name
(1S,3Z)-3-[(1E)-1-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]propan-2-ylidene]-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.35486 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.36214 208.4
[M+Na]+ 421.34408 207.5
[M-H]- 397.34758 211.1
[M+NH4]+ 416.38868 223.3
[M+K]+ 437.31802 200.6
[M+H-H2O]+ 381.35212 202.2
[M+HCOO]- 443.35306 214.3
[M+CH3COO]- 457.36871 226.6
[M+Na-2H]- 419.32953 197.0
[M]+ 398.35431 198.8
[M]- 398.35541 198.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.