CID 6452225

Einecs 256-665-4

Structural Information

Molecular Formula
C24H38O6
SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@H]([C@]4(C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@]1(C(=O)C)O)C)C)OC(=O)C)O)O
InChI
InChI=1S/C24H38O6/c1-13-10-19-17-11-20(27)23(28)12-16(30-15(3)26)6-8-21(23,4)18(17)7-9-22(19,5)24(13,29)14(2)25/h13,16-20,27-29H,6-12H2,1-5H3/t13-,16+,17-,18+,19+,20-,21-,22+,23+,24+/m1/s1
InChIKey
GPUSZBZFXMIRDS-MZVKURBCSA-N
Compound name
[(3S,5R,6R,8R,9S,10R,13S,14S,16R,17R)-17-acetyl-5,6,17-trihydroxy-10,13,16-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.26685 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.27413 201.0
[M+Na]+ 445.25607 205.8
[M-H]- 421.25957 201.0
[M+NH4]+ 440.30067 221.8
[M+K]+ 461.23001 201.8
[M+H-H2O]+ 405.26411 198.0
[M+HCOO]- 467.26505 202.8
[M+CH3COO]- 481.28070 224.0
[M+Na-2H]- 443.24152 199.3
[M]+ 422.26630 196.8
[M]- 422.26740 196.8
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.