CID 57521647

Delta(1),delta(7)-dafachronic acid

Structural Information

Molecular Formula
C27H40O3
SMILES
C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(C=CC(=O)C4)C)C
InChI
InChI=1S/C27H40O3/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/h9,12,14,17-19,22-24H,5-8,10-11,13,15-16H2,1-4H3,(H,29,30)/t17-,18+,19+,22-,23+,24+,26+,27-/m1/s1
InChIKey
ZDKITBVZRSMXSV-OBRBSRNPSA-N
Compound name
(2S,6R)-6-[(5S,9S,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-4,5,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.29776 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.30504 207.1
[M+Na]+ 435.28698 209.0
[M-H]- 411.29048 208.9
[M+NH4]+ 430.33158 225.1
[M+K]+ 451.26092 203.3
[M+H-H2O]+ 395.29502 200.8
[M+HCOO]- 457.29596 212.5
[M+CH3COO]- 471.31161 228.6
[M+Na-2H]- 433.27243 201.7
[M]+ 412.29721 202.5
[M]- 412.29831 202.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.