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 192.5
[M+Na]+ 409.19854 198.3
[M-H]- 385.20204 198.4
[M+NH4]+ 404.24314 213.5
[M+K]+ 425.17248 193.0
[M+H-H2O]+ 369.20658 187.2
[M+HCOO]- 431.20752 199.8
[M+CH3COO]- 445.22317 200.7
[M+Na-2H]- 407.18399 191.6
[M]+ 386.20877 187.2
[M]- 386.20987 187.2
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.