CID 4603261

Ns00058699

Structural Information

Molecular Formula
C26H38O5
SMILES
CCOC(=O)CCC(C)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C
InChI
InChI=1S/C26H38O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-16,18-20,24H,5-14H2,1-4H3
InChIKey
JOLKBUSRBZYZEH-UHFFFAOYSA-N
Compound name
ethyl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.2719 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.279176 204.8
[M+Na]+ 453.261118 207.9
[M-H]- 429.264624 207.8
[M+NH4]+ 448.305723 223.0
[M+K]+ 469.235058 203.3
[M+H-H2O]+ 413.269160 199.2
[M+HCOO]- 475.270101 210.7
[M+CH3COO]- 489.285751 232.9
[M+Na-2H]- 451.246566 199.7
[M]+ 430.27135142 201.8
[M]- 430.27244858 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

No patent data available for this compound.