CID 14888410

(3s,5s,8r,9s,10s,13r,14s,16s,17r)-3,5,14,16-tetrahydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-10-carbaldehyde

Structural Information

Molecular Formula
C24H32O7
SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(C[C@@H]([C@@H]2C4=COC(=O)C=C4)O)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O
InChI
InChI=1S/C24H32O7/c1-21-7-5-16-17(6-9-23(29)10-15(26)4-8-22(16,23)13-25)24(21,30)11-18(27)20(21)14-2-3-19(28)31-12-14/h2-3,12-13,15-18,20,26-27,29-30H,4-11H2,1H3/t15-,16-,17+,18-,20-,21+,22-,23-,24-/m0/s1
InChIKey
UIZLNEHNQJELIE-GHFDIACOSA-N
Compound name
(3S,5S,8R,9S,10S,13R,14S,16S,17R)-3,5,14,16-tetrahydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.2148 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.22208 201.1
[M+Na]+ 455.20402 207.5
[M-H]- 431.20752 204.5
[M+NH4]+ 450.24862 219.0
[M+K]+ 471.17796 203.1
[M+H-H2O]+ 415.21206 194.8
[M+HCOO]- 477.21300 204.2
[M+CH3COO]- 491.22865 207.8
[M+Na-2H]- 453.18947 203.4
[M]+ 432.21425 196.5
[M]- 432.21535 196.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.