CID 25172310

(25s)-dafachronic acid

Structural Information

Molecular Formula
C27H44O3
SMILES
C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C
InChI
InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h17-19,21-24H,5-16H2,1-4H3,(H,29,30)/t17-,18+,19+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey
VJABJEQGFJMMDO-SVXMJBLUSA-N
Compound name
(2S,6R)-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

416.32904 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.33632 209.3
[M+Na]+ 439.31826 209.3
[M-H]- 415.32176 210.1
[M+NH4]+ 434.36286 227.0
[M+K]+ 455.29220 203.8
[M+H-H2O]+ 399.32630 203.3
[M+HCOO]- 461.32724 211.7
[M+CH3COO]- 475.34289 229.5
[M+Na-2H]- 437.30371 202.1
[M]+ 416.32849 201.8
[M]- 416.32959 201.8
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

patents stripe