CID 4107264

4-(dimethyl-dioxo-tetradecahydro-1h-cyclopenta(a)phenanthren-yl)-pentanoic acid

Structural Information

Molecular Formula
C24H34O4
SMILES
CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4=CC(=O)CCC34C)C
InChI
InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h12,14,17-20H,4-11,13H2,1-3H3,(H,27,28)
InChIKey
KDKHHTADLRSZAE-UHFFFAOYSA-N
Compound name
4-(10,13-dimethyl-3,12-dioxo-2,6,7,8,9,11,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.2457 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.252976 195.6
[M+Na]+ 409.234918 199.3
[M-H]- 385.238424 197.9
[M+NH4]+ 404.279523 214.9
[M+K]+ 425.208858 193.9
[M+H-H2O]+ 369.242960 190.0
[M+HCOO]- 431.243901 201.9
[M+CH3COO]- 445.259551 222.3
[M+Na-2H]- 407.220366 191.9
[M]+ 386.24515142 190.5
[M]- 386.24624858 190.5
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.