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 206.1
[M+Na]+ 457.25607 208.1
[M-H]- 433.25957 207.5
[M+NH4]+ 452.30067 224.9
[M+K]+ 473.23001 205.0
[M+H-H2O]+ 417.26411 201.2
[M+HCOO]- 479.26505 209.8
[M+CH3COO]- 493.28070 228.0
[M+Na-2H]- 455.24152 202.8
[M]+ 434.26630 202.5
[M]- 434.26740 202.5
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.