CID 3051371

67462-35-5

Structural Information

Molecular Formula
C25H38O6
SMILES
CC(=O)OCC(=O)[C@@H]1CC[C@]2([C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)O
InChI
InChI=1S/C25H38O6/c1-15(26)30-14-22(28)21-9-12-25(29)20-6-5-17-13-18(31-16(2)27)7-10-23(17,3)19(20)8-11-24(21,25)4/h17-21,29H,5-14H2,1-4H3/t17-,18+,19+,20-,21+,23+,24-,25+/m1/s1
InChIKey
SHDBIRRQXSOJGM-IAIFLBNXSA-N
Compound name
[2-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.26685 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.27413 205.6
[M+Na]+ 457.25607 209.6
[M+NH4]+ 452.30067 215.4
[M+K]+ 473.23001 201.9
[M-H]- 433.25957 204.4
[M+Na-2H]- 455.24152 204.9
[M]+ 434.26630 205.7
[M]- 434.26740 205.7
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.