CID 12313873

Pachygenin

Structural Information

Molecular Formula
C23H30O5
SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC=C5[C@@]3(CC[C@@H](C5)O)C=O
InChI
InChI=1S/C23H30O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h2,10,13,16-19,25,27H,3-9,11-12H2,1H3/t16-,17+,18-,19+,21+,22+,23-/m0/s1
InChIKey
FDFUXGSOHNJEAN-ZXIOEMQNSA-N
Compound name
(3S,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.20932 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.21660 192.1
[M+Na]+ 409.19854 199.3
[M+NH4]+ 404.24314 203.9
[M+K]+ 425.17248 191.8
[M-H]- 385.20204 195.3
[M+Na-2H]- 407.18399 194.0
[M]+ 386.20877 194.2
[M]- 386.20987 194.2
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.