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]+ 423.274126 201.0
[M+Na]+ 445.256068 205.8
[M-H]- 421.259574 201.0
[M+NH4]+ 440.300673 221.8
[M+K]+ 461.230008 201.8
[M+H-H2O]+ 405.264110 198.0
[M+HCOO]- 467.265051 202.8
[M+CH3COO]- 481.280701 224.0
[M+Na-2H]- 443.241516 199.3
[M]+ 422.26630142 196.8
[M]- 422.26739858 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.