CID 5284228

3beta,12alpha-dihydroxy-5beta-cholestan-26-oic acid

Structural Information

Molecular Formula
C27H46O4
SMILES
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C
InChI
InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)21-10-11-22-20-9-8-18-14-19(28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1
InChIKey
VSWJQUMFNWOZBT-GKPGXYKYSA-N
Compound name
(6R)-6-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.3396 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.346876 212.9
[M+Na]+ 457.328818 212.5
[M-H]- 433.332324 211.2
[M+NH4]+ 452.373423 228.8
[M+K]+ 473.302758 207.1
[M+H-H2O]+ 417.336860 208.2
[M+HCOO]- 479.337801 212.1
[M+CH3COO]- 493.353451 229.4
[M+Na-2H]- 455.314266 205.0
[M]+ 434.33905142 204.7
[M]- 434.34014858 204.7
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.