CID 52931548

(25s)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid

Structural Information

Molecular Formula
C30H44O5
SMILES
C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)COC(=O)C)C
InChI
InChI=1S/C30H44O5/c1-18(7-6-8-19(2)28(33)34)25-11-12-26-24-10-9-21-15-23(32)13-14-29(21,4)27(24)16-22(30(25,26)5)17-35-20(3)31/h13-15,18-19,22,24-27H,6-12,16-17H2,1-5H3,(H,33,34)/t18-,19+,22+,24+,25-,26+,27+,29+,30-/m1/s1
InChIKey
HTRZGRPKCAYFKM-IDLGMLDDSA-N
Compound name
(2S,6R)-6-[(8S,9S,10R,12R,13R,14S,17R)-12-(acetyloxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.31888 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.32616 222.3
[M+Na]+ 507.30810 223.3
[M-H]- 483.31160 223.6
[M+NH4]+ 502.35270 237.2
[M+K]+ 523.28204 218.9
[M+H-H2O]+ 467.31614 216.5
[M+HCOO]- 529.31708 226.0
[M+CH3COO]- 543.33273 242.5
[M+Na-2H]- 505.29355 214.9
[M]+ 484.31833 220.8
[M]- 484.31943 220.8
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.