CID 52931494

Lmst01130002

Structural Information

Molecular Formula
C26H34O6
SMILES
CC(=O)[C@@H]1C[C@@]2([C@H](CC[C@]3([C@@]2(CC[C@@H]3C4=COC(=O)C=C4)O)C)[C@@]5(C1=C[C@H](CC5)O)C)O
InChI
InChI=1S/C26H34O6/c1-15(27)18-13-25(30)21(23(2)9-6-17(28)12-20(18)23)8-10-24(3)19(7-11-26(24,25)31)16-4-5-22(29)32-14-16/h4-5,12,14,17-19,21,28,30-31H,6-11,13H2,1-3H3/t17-,18-,19+,21+,23-,24+,25-,26+/m0/s1
InChIKey
GDCPHDCZAIPAOR-QXVHPVESSA-N
Compound name
5-[(3S,6R,8S,9R,10R,13R,14R,17R)-6-acetyl-3,8,14-trihydroxy-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.23553 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.24281 204.8
[M+Na]+ 465.22475 211.4
[M-H]- 441.22825 209.6
[M+NH4]+ 460.26935 223.0
[M+K]+ 481.19869 207.2
[M+H-H2O]+ 425.23279 198.1
[M+HCOO]- 487.23373 209.0
[M+CH3COO]- 501.24938 211.9
[M+Na-2H]- 463.21020 205.7
[M]+ 442.23498 201.5
[M]- 442.23608 201.5
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.