CID 5319084

4-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanoic acid

Structural Information

Molecular Formula
C27H40O6
SMILES
CC(CCC(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C
InChI
InChI=1S/C27H40O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-16,18-19,28,30H,7-13H2,1-6H3,(H,32,33)
InChIKey
YBGBNHHXOJXFNM-UHFFFAOYSA-N
Compound name
4-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

5
Patents

460.2825 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.28978 206.7
[M+Na]+ 483.27172 212.9
[M-H]- 459.27522 207.1
[M+NH4]+ 478.31632 226.3
[M+K]+ 499.24566 208.1
[M+H-H2O]+ 443.27976 204.2
[M+HCOO]- 505.28070 209.0
[M+CH3COO]- 519.29635 234.8
[M+Na-2H]- 481.25717 204.0
[M]+ 460.28195 205.1
[M]- 460.28305 205.1
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.