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]+ 443.242806 204.8
[M+Na]+ 465.224748 211.4
[M-H]- 441.228254 209.6
[M+NH4]+ 460.269353 223.0
[M+K]+ 481.198688 207.2
[M+H-H2O]+ 425.232790 198.1
[M+HCOO]- 487.233731 209.0
[M+CH3COO]- 501.249381 211.9
[M+Na-2H]- 463.210196 205.7
[M]+ 442.23498142 201.5
[M]- 442.23607858 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.