CID 5284024

6beta,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid

Structural Information

Molecular Formula
C24H36O5
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)O)O)C
InChI
InChI=1S/C24H36O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h10,13,15-18,20-21,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/t13-,15+,16-,17+,18+,20-,21+,23-,24-/m1/s1
InChIKey
NPSKJGGJEGVABO-PVWAIWJUSA-N
Compound name
(4R)-4-[(6R,8R,9S,10R,12S,13R,14S,17R)-6,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.2563 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.26358 199.5
[M+Na]+ 427.24552 202.8
[M-H]- 403.24902 199.4
[M+NH4]+ 422.29012 217.0
[M+K]+ 443.21946 197.5
[M+H-H2O]+ 387.25356 195.2
[M+HCOO]- 449.25450 202.7
[M+CH3COO]- 463.27015 222.3
[M+Na-2H]- 425.23097 195.2
[M]+ 404.25575 193.8
[M]- 404.25685 193.8
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.