CID 156596278

Ns00132679

Structural Information

Molecular Formula
C25H44O5
SMILES
CC(C)C1CCC2C(C1)CCC3C2(CCCC3(C)C(=O)OCC(CO)(CO)CO)C
InChI
InChI=1S/C25H44O5/c1-17(2)18-6-8-20-19(12-18)7-9-21-23(20,3)10-5-11-24(21,4)22(29)30-16-25(13-26,14-27)15-28/h17-21,26-28H,5-16H2,1-4H3
InChIKey
XAXFDTIKZHGOLR-UHFFFAOYSA-N
Compound name
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.31888 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.326156 208.2
[M+Na]+ 447.308098 207.4
[M-H]- 423.311604 205.6
[M+NH4]+ 442.352703 221.6
[M+K]+ 463.282038 204.2
[M+H-H2O]+ 407.316140 203.2
[M+HCOO]- 469.317081 209.1
[M+CH3COO]- 483.332731 223.9
[M+Na-2H]- 445.293546 206.1
[M]+ 424.31833142 202.4
[M]- 424.31942858 202.4
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.