CID 56840802

Nsc 135036

Structural Information

Molecular Formula
C24H30O5
SMILES
C[C@]12CC[C@H]3C([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CCC5=C[C@H](CC[C@]35C=O)O
InChI
InChI=1S/C24H30O5/c1-22-9-7-19-20(4-3-16-12-17(26)6-10-23(16,19)14-25)24(22,28)11-8-18(22)15-2-5-21(27)29-13-15/h2,5,12-14,17-20,26,28H,3-4,6-11H2,1H3/t17-,18+,19-,20?,22+,23+,24-/m0/s1
InChIKey
XMFOZWPYGNDNKK-ZGFTXQLCSA-N
Compound name
(3S,9S,10S,13R,14S,17R)-3,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.20932 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.216596 194.9
[M+Na]+ 421.198538 201.2
[M-H]- 397.202044 200.8
[M+NH4]+ 416.243143 213.5
[M+K]+ 437.172478 196.2
[M+H-H2O]+ 381.206580 186.9
[M+HCOO]- 443.207521 202.3
[M+CH3COO]- 457.223171 202.9
[M+Na-2H]- 419.183986 196.7
[M]+ 398.20877142 190.4
[M]- 398.20986858 190.4
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.