CID 89281

Einecs 243-549-3

Structural Information

Molecular Formula
C26H32O4
SMILES
CC12CCC3C(C1CCC2OC(=O)C4=CC=CC=C4)CCC5=CC(=O)CCC35CO
InChI
InChI=1S/C26H32O4/c1-25-13-12-22-20(8-7-18-15-19(28)11-14-26(18,22)16-27)21(25)9-10-23(25)30-24(29)17-5-3-2-4-6-17/h2-6,15,20-23,27H,7-14,16H2,1H3
InChIKey
OSPYUOYEOOYDPK-UHFFFAOYSA-N
Compound name
[10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.23007 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.23735 202.0
[M+Na]+ 431.21929 205.2
[M-H]- 407.22279 207.4
[M+NH4]+ 426.26389 219.6
[M+K]+ 447.19323 199.0
[M+H-H2O]+ 391.22733 193.1
[M+HCOO]- 453.22827 209.9
[M+CH3COO]- 467.24392 208.7
[M+Na-2H]- 429.20474 200.2
[M]+ 408.22952 195.6
[M]- 408.23062 195.6
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.